GENERAL INFO

Title: 000264904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
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: -848.419241332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5350 -2.1216 1.2688 2.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9953 -108.3536 -123.6631 8.0954 9.8439 1.7399

JOB |

Energies

Energy Value Units
SCF Done: -848.419237994 Eh
Zero-point correction 0.354941 Eh
Thermal correction to Energy 0.373187 Eh
Thermal correction to Enthalpy 0.374131 Eh
Thermal correction to Gibbs Free Energy 0.309627 Eh
Sum of electronic and zero-point Energies -848.064297 Eh
Sum of electronic and thermal Energies -848.046051 Eh
Sum of electronic and thermal Enthalpies -848.045107 Eh
Sum of electronic and thermal Free Energies -848.109611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5115 -2.1462 -1.2554 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9682 -108.7506 -123.7066 -8.3142 9.7309 -1.6502

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