GENERAL INFO

Title: 000123725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 4
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: -998.701684262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6464 1.1961 0.1154 2.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1528 -138.7246 -127.0005 0.6685 3.0592 5.6009

JOB |

Energies

Energy Value Units
SCF Done: -998.701632505 Eh
Zero-point correction 0.360984 Eh
Thermal correction to Energy 0.383081 Eh
Thermal correction to Enthalpy 0.384025 Eh
Thermal correction to Gibbs Free Energy 0.307240 Eh
Sum of electronic and zero-point Energies -998.340648 Eh
Sum of electronic and thermal Energies -998.318552 Eh
Sum of electronic and thermal Enthalpies -998.317608 Eh
Sum of electronic and thermal Free Energies -998.394392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6167 -1.1658 0.4891 2.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1692 -131.5496 -134.2296 -1.7323 -2.6611 7.9647

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