GENERAL INFO

Title: 000252022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154590
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: -842.918355710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5476 2.9741 -0.9751 3.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2607 -109.1299 -106.5624 -12.9914 4.2059 0.9523

JOB |

Energies

Energy Value Units
SCF Done: -842.918410185 Eh
Zero-point correction 0.270720 Eh
Thermal correction to Energy 0.287613 Eh
Thermal correction to Enthalpy 0.288558 Eh
Thermal correction to Gibbs Free Energy 0.226384 Eh
Sum of electronic and zero-point Energies -842.647690 Eh
Sum of electronic and thermal Energies -842.630797 Eh
Sum of electronic and thermal Enthalpies -842.629853 Eh
Sum of electronic and thermal Free Energies -842.692026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5109 -2.8096 1.4202 3.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7704 -109.0189 -107.1164 11.9639 -5.3418 1.5735

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