GENERAL INFO

Title: 000247414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O4
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: -997.548545904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6189 4.5777 1.3581 5.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0973 -124.6794 -134.4255 9.6060 -3.6348 5.3419

JOB |

Energies

Energy Value Units
SCF Done: -997.548553535 Eh
Zero-point correction 0.337945 Eh
Thermal correction to Energy 0.359789 Eh
Thermal correction to Enthalpy 0.360733 Eh
Thermal correction to Gibbs Free Energy 0.283267 Eh
Sum of electronic and zero-point Energies -997.210609 Eh
Sum of electronic and thermal Energies -997.188764 Eh
Sum of electronic and thermal Enthalpies -997.187820 Eh
Sum of electronic and thermal Free Energies -997.265287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6361 -4.6309 -1.1251 5.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3344 -124.9548 -134.6141 -10.1584 4.3510 4.8406

Report data Creative Commons License
This HTML file Creative Commons License