GENERAL INFO

Title: 000018463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -347.446038801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6403 0.0000 -0.9576 2.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5812 -45.5292 -46.1833 0.0001 2.2627 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -347.446033688 Eh
Zero-point correction 0.154631 Eh
Thermal correction to Energy 0.160562 Eh
Thermal correction to Enthalpy 0.161506 Eh
Thermal correction to Gibbs Free Energy 0.125071 Eh
Sum of electronic and zero-point Energies -347.291403 Eh
Sum of electronic and thermal Energies -347.285472 Eh
Sum of electronic and thermal Enthalpies -347.284527 Eh
Sum of electronic and thermal Free Energies -347.320962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6486 0.0000 -0.9344 2.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9098 -45.5293 -46.1572 -0.0001 2.2582 0.0000

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