GENERAL INFO

Title: 000007508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4345
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: -347.468910431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6909 -2.0455 1.6279 3.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7317 -45.8218 -47.9883 -3.6422 4.8756 1.8013

JOB |

Energies

Energy Value Units
SCF Done: -347.468880999 Eh
Zero-point correction 0.151809 Eh
Thermal correction to Energy 0.159455 Eh
Thermal correction to Enthalpy 0.160399 Eh
Thermal correction to Gibbs Free Energy 0.119526 Eh
Sum of electronic and zero-point Energies -347.317072 Eh
Sum of electronic and thermal Energies -347.309426 Eh
Sum of electronic and thermal Enthalpies -347.308482 Eh
Sum of electronic and thermal Free Energies -347.349355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6908 -1.7557 1.9369 3.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5238 -45.3202 -48.8546 -2.6758 5.5101 1.4810

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