GENERAL INFO

Title: 000040003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2
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: -537.961237320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7681 -0.3799 -0.3731 0.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9508 -69.8977 -72.7736 -7.9728 -2.4563 2.2697

JOB |

Energies

Energy Value Units
SCF Done: -537.961212967 Eh
Zero-point correction 0.193723 Eh
Thermal correction to Energy 0.205836 Eh
Thermal correction to Enthalpy 0.206781 Eh
Thermal correction to Gibbs Free Energy 0.154394 Eh
Sum of electronic and zero-point Energies -537.767490 Eh
Sum of electronic and thermal Energies -537.755377 Eh
Sum of electronic and thermal Enthalpies -537.754432 Eh
Sum of electronic and thermal Free Energies -537.806819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 0.3736 0.4137 0.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4652 -70.6196 -72.6476 7.4513 2.6498 2.1532

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