GENERAL INFO

Title: 000142647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76218
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: -541.365776380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1393 1.8683 0.3212 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2939 -71.4825 -80.2604 -6.9188 -0.9847 -0.8135

JOB |

Energies

Energy Value Units
SCF Done: -541.365763073 Eh
Zero-point correction 0.244153 Eh
Thermal correction to Energy 0.258116 Eh
Thermal correction to Enthalpy 0.259060 Eh
Thermal correction to Gibbs Free Energy 0.203818 Eh
Sum of electronic and zero-point Energies -541.121611 Eh
Sum of electronic and thermal Energies -541.107647 Eh
Sum of electronic and thermal Enthalpies -541.106703 Eh
Sum of electronic and thermal Free Energies -541.161945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5100 -0.6219 -0.0072 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1000 -68.8044 -80.1448 -1.4707 0.1908 0.0271

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