GENERAL INFO

Title: /57 57_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475196
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H38BN2
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: -1184.92777774 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 3.4432 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4787 -175.7590 -190.0295 0.0059 -0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1184.92777774 Eh
Zero-point correction 0.596446 Eh
Thermal correction to Energy 0.628111 Eh
Thermal correction to Enthalpy 0.629056 Eh
Thermal correction to Gibbs Free Energy 0.531614 Eh
Sum of electronic and zero-point Energies -1184.331332 Eh
Sum of electronic and thermal Energies -1184.299666 Eh
Sum of electronic and thermal Enthalpies -1184.298722 Eh
Sum of electronic and thermal Free Energies -1184.396164 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 3.4432 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4787 -175.7590 -190.0295 0.0059 -0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1186.17750472 Eh

Energy Value Units
HF -1186.1775047 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0001 3.3040 3.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7476 -177.4075 -191.0529 0.0062 -0.0001 -0.0005

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