GENERAL INFO

Title: 000266036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O4
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: -995.150255357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4071 1.0965 0.1202 1.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7416 -119.4780 -131.6120 4.1794 -5.9435 -2.9116

JOB |

Energies

Energy Value Units
SCF Done: -995.150257336 Eh
Zero-point correction 0.295316 Eh
Thermal correction to Energy 0.314707 Eh
Thermal correction to Enthalpy 0.315651 Eh
Thermal correction to Gibbs Free Energy 0.243618 Eh
Sum of electronic and zero-point Energies -994.854941 Eh
Sum of electronic and thermal Energies -994.835550 Eh
Sum of electronic and thermal Enthalpies -994.834606 Eh
Sum of electronic and thermal Free Energies -994.906639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4162 -1.0846 0.1808 1.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9481 -118.9869 -131.6732 4.5306 6.0979 2.1778

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