GENERAL INFO

Title: 000104570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -619.880015037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2234 -1.7985 -0.0050 1.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5197 -90.3089 -95.1022 -7.2763 -0.3589 0.0240

JOB |

Energies

Energy Value Units
SCF Done: -619.880031248 Eh
Zero-point correction 0.301636 Eh
Thermal correction to Energy 0.317455 Eh
Thermal correction to Enthalpy 0.318399 Eh
Thermal correction to Gibbs Free Energy 0.260990 Eh
Sum of electronic and zero-point Energies -619.578395 Eh
Sum of electronic and thermal Energies -619.562576 Eh
Sum of electronic and thermal Enthalpies -619.561632 Eh
Sum of electronic and thermal Free Energies -619.619041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2746 1.7915 0.0073 1.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9712 -89.9480 -95.1074 7.5798 0.2725 -0.0355

Report data Creative Commons License
This HTML file Creative Commons License