GENERAL INFO

Title: 000013669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9849
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: -541.373788243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2739 -2.5832 0.0009 4.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5273 -75.8033 -81.2182 -11.1427 0.0050 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -541.373797409 Eh
Zero-point correction 0.245357 Eh
Thermal correction to Energy 0.259090 Eh
Thermal correction to Enthalpy 0.260034 Eh
Thermal correction to Gibbs Free Energy 0.205300 Eh
Sum of electronic and zero-point Energies -541.128440 Eh
Sum of electronic and thermal Energies -541.114708 Eh
Sum of electronic and thermal Enthalpies -541.113763 Eh
Sum of electronic and thermal Free Energies -541.168498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2371 -2.6290 -0.0009 4.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7927 -76.2458 -81.2183 11.5615 0.0057 -0.0009

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