GENERAL INFO

Title: 000015319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12530
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: -541.370930881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4913 -0.9317 0.8765 1.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2073 -76.6384 -78.2766 2.1090 -0.8316 -0.5953

JOB |

Energies

Energy Value Units
SCF Done: -541.370835847 Eh
Zero-point correction 0.250057 Eh
Thermal correction to Energy 0.261704 Eh
Thermal correction to Enthalpy 0.262648 Eh
Thermal correction to Gibbs Free Energy 0.211930 Eh
Sum of electronic and zero-point Energies -541.120778 Eh
Sum of electronic and thermal Energies -541.109132 Eh
Sum of electronic and thermal Enthalpies -541.108187 Eh
Sum of electronic and thermal Free Energies -541.158906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4908 1.2649 0.1935 1.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0741 -76.6503 -78.3079 2.0269 -0.5511 -0.6143

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