GENERAL INFO

Title: 000226965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -769.926254497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9720 -0.1598 -2.7876 2.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1871 -104.9442 -102.0096 -4.6026 3.1501 7.8491

JOB |

Energies

Energy Value Units
SCF Done: -769.926216734 Eh
Zero-point correction 0.296174 Eh
Thermal correction to Energy 0.313543 Eh
Thermal correction to Enthalpy 0.314487 Eh
Thermal correction to Gibbs Free Energy 0.249464 Eh
Sum of electronic and zero-point Energies -769.630043 Eh
Sum of electronic and thermal Energies -769.612674 Eh
Sum of electronic and thermal Enthalpies -769.611730 Eh
Sum of electronic and thermal Free Energies -769.676753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0552 -0.2538 2.7503 2.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7926 -104.7773 -102.6066 4.1205 2.9494 -8.3332

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