GENERAL INFO

Title: 000177146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -997.525959618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2763 1.4452 1.4871 2.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0469 -117.8472 -126.0411 1.4410 -3.7861 8.7370

JOB |

Energies

Energy Value Units
SCF Done: -997.525913866 Eh
Zero-point correction 0.337930 Eh
Thermal correction to Energy 0.358830 Eh
Thermal correction to Enthalpy 0.359774 Eh
Thermal correction to Gibbs Free Energy 0.286021 Eh
Sum of electronic and zero-point Energies -997.187984 Eh
Sum of electronic and thermal Energies -997.167084 Eh
Sum of electronic and thermal Enthalpies -997.166140 Eh
Sum of electronic and thermal Free Energies -997.239893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2853 -1.5458 -1.3807 2.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9920 -116.8160 -127.3102 -1.1898 3.6051 8.0506

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