GENERAL INFO

Title: 000272481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O
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: -540.145779465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9433 -0.4675 0.0523 1.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4706 -74.1574 -81.4434 -1.1097 -0.5679 -0.2848

JOB |

Energies

Energy Value Units
SCF Done: -540.145793086 Eh
Zero-point correction 0.225952 Eh
Thermal correction to Energy 0.237871 Eh
Thermal correction to Enthalpy 0.238815 Eh
Thermal correction to Gibbs Free Energy 0.187510 Eh
Sum of electronic and zero-point Energies -539.919841 Eh
Sum of electronic and thermal Energies -539.907922 Eh
Sum of electronic and thermal Enthalpies -539.906978 Eh
Sum of electronic and thermal Free Energies -539.958283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9400 0.4767 -0.0278 1.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5190 -74.1031 -81.4549 1.2127 0.5363 0.1403

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