GENERAL INFO

Title: 000256841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162264
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: -995.151994645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7596 -1.0133 1.1405 1.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4565 -112.3715 -126.0038 -0.2428 -1.5862 3.3836

JOB |

Energies

Energy Value Units
SCF Done: -995.152027098 Eh
Zero-point correction 0.292822 Eh
Thermal correction to Energy 0.313275 Eh
Thermal correction to Enthalpy 0.314219 Eh
Thermal correction to Gibbs Free Energy 0.241565 Eh
Sum of electronic and zero-point Energies -994.859205 Eh
Sum of electronic and thermal Energies -994.838752 Eh
Sum of electronic and thermal Enthalpies -994.837808 Eh
Sum of electronic and thermal Free Energies -994.910463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7533 -0.4884 1.4487 1.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3503 -112.2314 -126.2478 -0.9964 -1.1502 -2.8545

Report data Creative Commons License
This HTML file Creative Commons License