GENERAL INFO

Title: 000178940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -694.989519074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4943 -0.0923 0.0042 0.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0605 -93.5418 -98.9796 -0.9690 -0.1283 -3.7620

JOB |

Energies

Energy Value Units
SCF Done: -694.989543552 Eh
Zero-point correction 0.306637 Eh
Thermal correction to Energy 0.323387 Eh
Thermal correction to Enthalpy 0.324331 Eh
Thermal correction to Gibbs Free Energy 0.263474 Eh
Sum of electronic and zero-point Energies -694.682907 Eh
Sum of electronic and thermal Energies -694.666157 Eh
Sum of electronic and thermal Enthalpies -694.665213 Eh
Sum of electronic and thermal Free Energies -694.726069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4951 0.0901 -0.0057 0.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0959 -93.9397 -98.5851 0.9744 0.1323 -4.0125

Report data Creative Commons License
This HTML file Creative Commons License