GENERAL INFO

Title: 000250774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155548
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: -767.771377724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7377 -4.0665 2.8740 6.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0773 -104.0567 -93.4713 -10.5039 -2.6231 -1.9474

JOB |

Energies

Energy Value Units
SCF Done: -767.771378702 Eh
Zero-point correction 0.269624 Eh
Thermal correction to Energy 0.284667 Eh
Thermal correction to Enthalpy 0.285611 Eh
Thermal correction to Gibbs Free Energy 0.225874 Eh
Sum of electronic and zero-point Energies -767.501754 Eh
Sum of electronic and thermal Energies -767.486712 Eh
Sum of electronic and thermal Enthalpies -767.485768 Eh
Sum of electronic and thermal Free Energies -767.545504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7739 4.0919 -2.7766 6.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8806 -104.3832 -93.7849 10.6572 2.8718 -1.9584

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