GENERAL INFO

Title: 000225063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O4
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: -842.915888537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4979 3.4335 -0.4322 4.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6956 -100.7683 -107.6739 16.9223 -1.7322 -0.0593

JOB |

Energies

Energy Value Units
SCF Done: -842.915860217 Eh
Zero-point correction 0.268271 Eh
Thermal correction to Energy 0.285788 Eh
Thermal correction to Enthalpy 0.286732 Eh
Thermal correction to Gibbs Free Energy 0.224015 Eh
Sum of electronic and zero-point Energies -842.647590 Eh
Sum of electronic and thermal Energies -842.630072 Eh
Sum of electronic and thermal Enthalpies -842.629128 Eh
Sum of electronic and thermal Free Energies -842.691846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6563 -4.6227 0.3120 4.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5092 -114.0646 -107.4731 -10.6372 -1.0054 -0.1803

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