GENERAL INFO

Title: 000117180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 3
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: -922.400984686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0253 -1.1090 0.2187 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4197 -120.4331 -122.8009 -6.6644 6.2554 -4.3987

JOB |

Energies

Energy Value Units
SCF Done: -922.400942687 Eh
Zero-point correction 0.337633 Eh
Thermal correction to Energy 0.356701 Eh
Thermal correction to Enthalpy 0.357646 Eh
Thermal correction to Gibbs Free Energy 0.286047 Eh
Sum of electronic and zero-point Energies -922.063310 Eh
Sum of electronic and thermal Energies -922.044241 Eh
Sum of electronic and thermal Enthalpies -922.043297 Eh
Sum of electronic and thermal Free Energies -922.114896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1158 0.9137 -0.2611 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8030 -122.2562 -122.3027 4.3365 -6.5399 -3.8484

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