GENERAL INFO

Title: 000101592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -848.413168630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1649 -0.4825 0.0288 0.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8442 -110.7694 -109.7172 -0.0776 -6.2616 2.1356

JOB |

Energies

Energy Value Units
SCF Done: -848.413109718 Eh
Zero-point correction 0.353449 Eh
Thermal correction to Energy 0.372908 Eh
Thermal correction to Enthalpy 0.373852 Eh
Thermal correction to Gibbs Free Energy 0.300721 Eh
Sum of electronic and zero-point Energies -848.059660 Eh
Sum of electronic and thermal Energies -848.040202 Eh
Sum of electronic and thermal Enthalpies -848.039258 Eh
Sum of electronic and thermal Free Energies -848.112389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1309 -0.4912 0.0507 0.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7986 -115.3142 -109.3176 7.2937 -3.1047 4.7896

Report data Creative Commons License
This HTML file Creative Commons License