GENERAL INFO

Title: 000062654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.357058448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3572 0.4210 2.2081 3.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2214 -73.6067 -80.2781 -1.9532 -9.4171 -1.5040

JOB |

Energies

Energy Value Units
SCF Done: -541.357045807 Eh
Zero-point correction 0.245116 Eh
Thermal correction to Energy 0.258159 Eh
Thermal correction to Enthalpy 0.259103 Eh
Thermal correction to Gibbs Free Energy 0.204395 Eh
Sum of electronic and zero-point Energies -541.111930 Eh
Sum of electronic and thermal Energies -541.098887 Eh
Sum of electronic and thermal Enthalpies -541.097942 Eh
Sum of electronic and thermal Free Energies -541.152651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3528 -0.6032 2.1699 3.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4011 -73.9282 -80.0810 -2.7824 9.3815 2.0972

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