GENERAL INFO

Title: 000225561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O3
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: -767.780274092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3467 3.5801 0.1028 3.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5672 -109.4829 -100.0565 1.5344 1.9236 3.6210

JOB |

Energies

Energy Value Units
SCF Done: -767.780110670 Eh
Zero-point correction 0.270035 Eh
Thermal correction to Energy 0.284463 Eh
Thermal correction to Enthalpy 0.285407 Eh
Thermal correction to Gibbs Free Energy 0.227699 Eh
Sum of electronic and zero-point Energies -767.510076 Eh
Sum of electronic and thermal Energies -767.495648 Eh
Sum of electronic and thermal Enthalpies -767.494704 Eh
Sum of electronic and thermal Free Energies -767.552412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2757 -3.5718 -0.5030 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7895 -107.3931 -102.0182 2.1276 -0.6735 -5.4272

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