GENERAL INFO

Title: /92 92_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476004
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BIN
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: -729.447616892 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4383 -0.9232 -4.2954 4.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8561 -87.4317 -99.2660 3.8449 12.6149 -1.1099

JOB |

Energies

Energy Value Units
SCF Done: -729.447616892 Eh
Zero-point correction 0.235750 Eh
Thermal correction to Energy 0.250528 Eh
Thermal correction to Enthalpy 0.251472 Eh
Thermal correction to Gibbs Free Energy 0.189993 Eh
Sum of electronic and zero-point Energies -729.211867 Eh
Sum of electronic and thermal Energies -729.197089 Eh
Sum of electronic and thermal Enthalpies -729.196145 Eh
Sum of electronic and thermal Free Energies -729.257624 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4383 -0.9232 -4.2954 4.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8561 -87.4317 -99.2660 3.8449 12.6149 -1.1099

JOB |

Energies

Energy Value Units
SCF Done: -729.924751897 Eh

Energy Value Units
HF -729.9247519 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4815 -0.7209 -4.1228 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8182 -88.3609 -99.6696 3.8457 12.0893 -1.1142

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