GENERAL INFO

Title: 11c-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328973
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H16O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -693.283985597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3297 -1.9219 -0.6832 2.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0569 -90.0777 -94.3522 -7.1348 2.9409 -0.7064

JOB |

Energies

Energy Value Units
SCF Done: -693.283985597 Eh
Zero-point correction 0.280753 Eh
Thermal correction to Energy 0.294240 Eh
Thermal correction to Enthalpy 0.295184 Eh
Thermal correction to Gibbs Free Energy 0.239971 Eh
Sum of electronic and zero-point Energies -693.003233 Eh
Sum of electronic and thermal Energies -692.989746 Eh
Sum of electronic and thermal Enthalpies -692.988801 Eh
Sum of electronic and thermal Free Energies -693.044015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3297 -1.9219 -0.6832 2.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0568 -90.0777 -94.3521 -7.1348 2.9409 -0.7065

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