GENERAL INFO

Title: 000253029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O3
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: -766.550523774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5592 -1.2386 -0.7865 4.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6769 -97.6374 -100.5314 5.9878 3.3840 -7.3458

JOB |

Energies

Energy Value Units
SCF Done: -766.550476710 Eh
Zero-point correction 0.241527 Eh
Thermal correction to Energy 0.258443 Eh
Thermal correction to Enthalpy 0.259388 Eh
Thermal correction to Gibbs Free Energy 0.193229 Eh
Sum of electronic and zero-point Energies -766.308949 Eh
Sum of electronic and thermal Energies -766.292033 Eh
Sum of electronic and thermal Enthalpies -766.291089 Eh
Sum of electronic and thermal Free Energies -766.357248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4685 1.7154 0.1600 4.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3002 -100.6782 -99.3060 -8.3060 -1.9946 -6.8139

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