GENERAL INFO

Title: 000245468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152427
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: -848.421217400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2303 -0.4318 1.0849 1.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3130 -113.4783 -120.1690 -18.2049 -5.5858 -2.9331

JOB |

Energies

Energy Value Units
SCF Done: -848.421222279 Eh
Zero-point correction 0.356198 Eh
Thermal correction to Energy 0.373671 Eh
Thermal correction to Enthalpy 0.374615 Eh
Thermal correction to Gibbs Free Energy 0.312573 Eh
Sum of electronic and zero-point Energies -848.065024 Eh
Sum of electronic and thermal Energies -848.047552 Eh
Sum of electronic and thermal Enthalpies -848.046607 Eh
Sum of electronic and thermal Free Energies -848.108650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2271 -0.4451 1.0802 1.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1082 -113.5286 -120.3340 -18.2041 -5.7001 -2.8937

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