GENERAL INFO

Title: /2 2_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474332
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H10BIN5
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.04634382 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3912 -3.9795 3.3798 15.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7444 -138.7515 -146.5333 -12.2975 -0.9931 -3.1580

JOB |

Energies

Energy Value Units
SCF Done: -1173.04634382 Eh
Zero-point correction 0.228886 Eh
Thermal correction to Energy 0.248518 Eh
Thermal correction to Enthalpy 0.249463 Eh
Thermal correction to Gibbs Free Energy 0.175287 Eh
Sum of electronic and zero-point Energies -1172.817457 Eh
Sum of electronic and thermal Energies -1172.797826 Eh
Sum of electronic and thermal Enthalpies -1172.796881 Eh
Sum of electronic and thermal Free Energies -1172.871057 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3912 -3.9795 3.3798 15.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7444 -138.7515 -146.5333 -12.2975 -0.9931 -3.1580

JOB |

Energies

Energy Value Units
SCF Done: -1174.00323072 Eh

Energy Value Units
HF -1174.0032307 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8117 -4.0450 3.3717 15.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7893 -139.4012 -147.5858 -12.1521 -1.1689 -3.5939

Report data Creative Commons License
This HTML file Creative Commons License