GENERAL INFO

Title: 000012723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10600
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: -347.409514287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8426 1.2063 -1.0179 1.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3660 -47.1006 -49.3120 -1.2747 3.2410 0.9502

JOB |

Energies

Energy Value Units
SCF Done: -347.409518448 Eh
Zero-point correction 0.146686 Eh
Thermal correction to Energy 0.156865 Eh
Thermal correction to Enthalpy 0.157809 Eh
Thermal correction to Gibbs Free Energy 0.110314 Eh
Sum of electronic and zero-point Energies -347.262833 Eh
Sum of electronic and thermal Energies -347.252653 Eh
Sum of electronic and thermal Enthalpies -347.251709 Eh
Sum of electronic and thermal Free Energies -347.299205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8211 1.5586 -0.3139 1.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0125 -48.4208 -48.1205 -2.4272 2.1010 1.6322

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