GENERAL INFO

Title: 000031223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 2
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: -654.567933428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0475 1.9562 0.3813 2.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1577 -89.7633 -93.2686 -2.1484 -1.4736 1.4050

JOB |

Energies

Energy Value Units
SCF Done: -654.567927655 Eh
Zero-point correction 0.256008 Eh
Thermal correction to Energy 0.271478 Eh
Thermal correction to Enthalpy 0.272422 Eh
Thermal correction to Gibbs Free Energy 0.211160 Eh
Sum of electronic and zero-point Energies -654.311920 Eh
Sum of electronic and thermal Energies -654.296450 Eh
Sum of electronic and thermal Enthalpies -654.295506 Eh
Sum of electronic and thermal Free Energies -654.356767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0379 1.9735 -0.3126 2.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6088 -89.8323 -93.3234 1.5883 -1.4084 -1.3420

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