GENERAL INFO

Title: 000293115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190842
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: -995.151778453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 -2.3780 -4.9160 5.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8596 -131.2465 -135.9885 -0.8752 14.9568 7.5192

JOB |

Energies

Energy Value Units
SCF Done: -995.151812220 Eh
Zero-point correction 0.295674 Eh
Thermal correction to Energy 0.314999 Eh
Thermal correction to Enthalpy 0.315943 Eh
Thermal correction to Gibbs Free Energy 0.245490 Eh
Sum of electronic and zero-point Energies -994.856138 Eh
Sum of electronic and thermal Energies -994.836813 Eh
Sum of electronic and thermal Enthalpies -994.835869 Eh
Sum of electronic and thermal Free Energies -994.906322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0484 -3.5847 -4.1203 5.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0631 -127.8678 -139.0029 1.9281 14.1410 5.2547

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