GENERAL INFO

Title: 000118857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92932
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: -922.383259787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0506 0.1087 -0.5444 1.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2991 -129.7085 -120.7023 -3.1783 -8.7244 0.4189

JOB |

Energies

Energy Value Units
SCF Done: -922.383205355 Eh
Zero-point correction 0.333616 Eh
Thermal correction to Energy 0.353496 Eh
Thermal correction to Enthalpy 0.354440 Eh
Thermal correction to Gibbs Free Energy 0.282555 Eh
Sum of electronic and zero-point Energies -922.049589 Eh
Sum of electronic and thermal Energies -922.029709 Eh
Sum of electronic and thermal Enthalpies -922.028765 Eh
Sum of electronic and thermal Free Energies -922.100651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0513 -0.5533 -0.0469 1.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4266 -121.6424 -128.7713 7.4673 5.4365 2.9266

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