GENERAL INFO

Title: 000055192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34327
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: -922.394816942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3376 -5.0458 -3.0839 6.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7992 -126.3273 -129.8876 6.7555 6.7126 -4.5941

JOB |

Energies

Energy Value Units
SCF Done: -922.394794372 Eh
Zero-point correction 0.334370 Eh
Thermal correction to Energy 0.354438 Eh
Thermal correction to Enthalpy 0.355382 Eh
Thermal correction to Gibbs Free Energy 0.283204 Eh
Sum of electronic and zero-point Energies -922.060425 Eh
Sum of electronic and thermal Energies -922.040357 Eh
Sum of electronic and thermal Enthalpies -922.039413 Eh
Sum of electronic and thermal Free Energies -922.111590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4574 -5.8337 -0.6029 6.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3297 -129.9619 -125.4394 10.8176 3.0142 -3.2113

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