GENERAL INFO

Title: 000077816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 4
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: -844.135554125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6123 -0.7679 -1.9809 2.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1392 -109.8254 -106.8402 -3.8925 -5.0884 -1.4650

JOB |

Energies

Energy Value Units
SCF Done: -844.135496619 Eh
Zero-point correction 0.292815 Eh
Thermal correction to Energy 0.311333 Eh
Thermal correction to Enthalpy 0.312277 Eh
Thermal correction to Gibbs Free Energy 0.243810 Eh
Sum of electronic and zero-point Energies -843.842681 Eh
Sum of electronic and thermal Energies -843.824164 Eh
Sum of electronic and thermal Enthalpies -843.823219 Eh
Sum of electronic and thermal Free Energies -843.891686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9409 0.5113 -1.9346 2.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1576 -106.1981 -106.1911 -6.5185 5.3548 -0.6713

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