GENERAL INFO

Title: 000179615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 1
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: -462.835666023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9805 -0.3506 -0.0010 1.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4697 -61.9898 -70.9690 0.6461 0.1726 -0.3149

JOB |

Energies

Energy Value Units
SCF Done: -462.835665493 Eh
Zero-point correction 0.189932 Eh
Thermal correction to Energy 0.201088 Eh
Thermal correction to Enthalpy 0.202032 Eh
Thermal correction to Gibbs Free Energy 0.152626 Eh
Sum of electronic and zero-point Energies -462.645734 Eh
Sum of electronic and thermal Energies -462.634578 Eh
Sum of electronic and thermal Enthalpies -462.633634 Eh
Sum of electronic and thermal Free Energies -462.683039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9785 0.3560 0.0063 1.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5022 -61.9329 -70.9817 -0.7698 -0.0338 -0.0334

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