GENERAL INFO

Title: 000294423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O4
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: -998.711975522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0006 -2.5605 2.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1634 -131.9023 -121.7914 -33.1134 -0.0075 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -998.711970580 Eh
Zero-point correction 0.354110 Eh
Thermal correction to Energy 0.378867 Eh
Thermal correction to Enthalpy 0.379811 Eh
Thermal correction to Gibbs Free Energy 0.294739 Eh
Sum of electronic and zero-point Energies -998.357861 Eh
Sum of electronic and thermal Energies -998.333104 Eh
Sum of electronic and thermal Enthalpies -998.332160 Eh
Sum of electronic and thermal Free Energies -998.417231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0008 2.5606 2.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2952 -132.7709 -122.3768 33.4704 0.0096 -0.0023

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