GENERAL INFO

Title: 000097745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62483
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: -804.881624686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8602 1.9470 2.4437 3.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2308 -96.7358 -98.2845 -4.7629 -2.0729 -6.4731

JOB |

Energies

Energy Value Units
SCF Done: -804.881613052 Eh
Zero-point correction 0.263324 Eh
Thermal correction to Energy 0.280804 Eh
Thermal correction to Enthalpy 0.281749 Eh
Thermal correction to Gibbs Free Energy 0.213147 Eh
Sum of electronic and zero-point Energies -804.618289 Eh
Sum of electronic and thermal Energies -804.600809 Eh
Sum of electronic and thermal Enthalpies -804.599864 Eh
Sum of electronic and thermal Free Energies -804.668466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8730 -2.3605 2.0424 3.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1294 -98.8155 -95.8018 -4.5450 1.0028 6.2523

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