GENERAL INFO

Title: 000089810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 2
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: -693.831838477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2612 -1.2058 1.1342 2.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1103 -94.2495 -95.7332 2.0251 -2.0939 6.2503

JOB |

Energies

Energy Value Units
SCF Done: -693.831831173 Eh
Zero-point correction 0.288223 Eh
Thermal correction to Energy 0.303069 Eh
Thermal correction to Enthalpy 0.304013 Eh
Thermal correction to Gibbs Free Energy 0.242655 Eh
Sum of electronic and zero-point Energies -693.543608 Eh
Sum of electronic and thermal Energies -693.528763 Eh
Sum of electronic and thermal Enthalpies -693.527818 Eh
Sum of electronic and thermal Free Energies -693.589176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2460 1.1884 1.1687 2.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6952 -94.0020 -96.0581 1.7313 1.8816 -6.2407

Report data Creative Commons License
This HTML file Creative Commons License