GENERAL INFO

Title: 000019957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15186
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: -347.496772829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2589 3.6666 -0.1307 3.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7326 -53.3911 -47.9799 -0.4252 0.8916 0.6582

JOB |

Energies

Energy Value Units
SCF Done: -347.496771638 Eh
Zero-point correction 0.150759 Eh
Thermal correction to Energy 0.159184 Eh
Thermal correction to Enthalpy 0.160129 Eh
Thermal correction to Gibbs Free Energy 0.117688 Eh
Sum of electronic and zero-point Energies -347.346013 Eh
Sum of electronic and thermal Energies -347.337587 Eh
Sum of electronic and thermal Enthalpies -347.336643 Eh
Sum of electronic and thermal Free Energies -347.379083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3063 3.6618 0.1603 3.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7757 -53.3371 -47.9828 0.6332 0.9517 -0.7690

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