GENERAL INFO

Title: 000070722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46854
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: -347.476039697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0557 0.8731 -1.4154 3.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2132 -44.2795 -48.2300 0.0183 4.9984 0.1906

JOB |

Energies

Energy Value Units
SCF Done: -347.476063894 Eh
Zero-point correction 0.152563 Eh
Thermal correction to Energy 0.160080 Eh
Thermal correction to Enthalpy 0.161024 Eh
Thermal correction to Gibbs Free Energy 0.120351 Eh
Sum of electronic and zero-point Energies -347.323501 Eh
Sum of electronic and thermal Energies -347.315984 Eh
Sum of electronic and thermal Enthalpies -347.315040 Eh
Sum of electronic and thermal Free Energies -347.355713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0461 -0.6507 1.5484 3.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7694 -44.3934 -48.7592 -0.7358 -5.4176 -0.1331

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