GENERAL INFO

Title: 000265890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O4
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: -841.718964864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5657 -6.5273 2.3248 7.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6428 -114.6223 -106.0650 -5.7083 7.1435 1.7387

JOB |

Energies

Energy Value Units
SCF Done: -841.718943262 Eh
Zero-point correction 0.248155 Eh
Thermal correction to Energy 0.264599 Eh
Thermal correction to Enthalpy 0.265543 Eh
Thermal correction to Gibbs Free Energy 0.204289 Eh
Sum of electronic and zero-point Energies -841.470788 Eh
Sum of electronic and thermal Energies -841.454344 Eh
Sum of electronic and thermal Enthalpies -841.453400 Eh
Sum of electronic and thermal Free Energies -841.514655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8082 -6.7732 -0.5928 7.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8455 -115.1271 -105.5191 6.6914 5.1620 1.2908

Report data Creative Commons License
This HTML file Creative Commons License