GENERAL INFO

Title: 000281693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O3
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: -764.192588791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4531 -3.3826 -0.4018 3.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3278 -95.4445 -101.5671 -5.8611 -0.6884 0.2896

JOB |

Energies

Energy Value Units
SCF Done: -764.192668378 Eh
Zero-point correction 0.201833 Eh
Thermal correction to Energy 0.214451 Eh
Thermal correction to Enthalpy 0.215395 Eh
Thermal correction to Gibbs Free Energy 0.163019 Eh
Sum of electronic and zero-point Energies -763.990835 Eh
Sum of electronic and thermal Energies -763.978217 Eh
Sum of electronic and thermal Enthalpies -763.977273 Eh
Sum of electronic and thermal Free Energies -764.029649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5452 3.3653 0.0316 3.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5366 -95.8240 -101.5563 -6.0635 0.0275 -0.0639

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