GENERAL INFO

Title: 000253300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O5
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: -954.922265326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8268 2.0149 5.1528 5.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5413 -114.4381 -111.1946 -2.3836 6.2475 -1.6205

JOB |

Energies

Energy Value Units
SCF Done: -954.922217240 Eh
Zero-point correction 0.257629 Eh
Thermal correction to Energy 0.275639 Eh
Thermal correction to Enthalpy 0.276583 Eh
Thermal correction to Gibbs Free Energy 0.210091 Eh
Sum of electronic and zero-point Energies -954.664588 Eh
Sum of electronic and thermal Energies -954.646579 Eh
Sum of electronic and thermal Enthalpies -954.645634 Eh
Sum of electronic and thermal Free Energies -954.712126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3951 -5.4059 1.3850 5.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4487 -114.0967 -112.1392 2.8442 -4.9299 -2.1550

Report data Creative Commons License
This HTML file Creative Commons License