GENERAL INFO

Title: 000053271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -995.160552993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4090 3.5499 4.4736 7.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8351 -104.6152 -134.3455 -14.6786 2.1403 -1.3779

JOB |

Energies

Energy Value Units
SCF Done: -995.160483223 Eh
Zero-point correction 0.293467 Eh
Thermal correction to Energy 0.312793 Eh
Thermal correction to Enthalpy 0.313738 Eh
Thermal correction to Gibbs Free Energy 0.244679 Eh
Sum of electronic and zero-point Energies -994.867016 Eh
Sum of electronic and thermal Energies -994.847690 Eh
Sum of electronic and thermal Enthalpies -994.846746 Eh
Sum of electronic and thermal Free Energies -994.915804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2865 -4.7997 4.2677 7.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0468 -114.7127 -134.0198 -17.8825 -2.5100 1.3460

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