GENERAL INFO

Title: 000293039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.658835406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6327 1.6471 -0.1431 2.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2300 -103.7460 -108.0478 -0.3643 -2.3693 3.1394

JOB |

Energies

Energy Value Units
SCF Done: -804.658875451 Eh
Zero-point correction 0.251197 Eh
Thermal correction to Energy 0.267269 Eh
Thermal correction to Enthalpy 0.268213 Eh
Thermal correction to Gibbs Free Energy 0.205512 Eh
Sum of electronic and zero-point Energies -804.407678 Eh
Sum of electronic and thermal Energies -804.391607 Eh
Sum of electronic and thermal Enthalpies -804.390663 Eh
Sum of electronic and thermal Free Energies -804.453364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4789 1.2908 1.2438 2.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1339 -102.1868 -109.0350 3.8539 -0.8857 1.7663

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