GENERAL INFO

Title: 000132759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -804.851889673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1125 1.4715 0.3978 2.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3411 -112.4712 -100.4733 6.6891 2.1596 -0.2885

JOB |

Energies

Energy Value Units
SCF Done: -804.851902738 Eh
Zero-point correction 0.262839 Eh
Thermal correction to Energy 0.280775 Eh
Thermal correction to Enthalpy 0.281720 Eh
Thermal correction to Gibbs Free Energy 0.216268 Eh
Sum of electronic and zero-point Energies -804.589064 Eh
Sum of electronic and thermal Energies -804.571127 Eh
Sum of electronic and thermal Enthalpies -804.570183 Eh
Sum of electronic and thermal Free Energies -804.635635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3814 1.0460 0.1423 2.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8340 -107.4312 -100.6813 14.5180 1.1364 1.8344

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