GENERAL INFO

Title: 000178367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104654
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: -804.846129809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7962 2.4755 -0.0982 5.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0805 -93.5091 -102.3537 -9.8330 -3.9135 -3.4816

JOB |

Energies

Energy Value Units
SCF Done: -804.846125863 Eh
Zero-point correction 0.262438 Eh
Thermal correction to Energy 0.279754 Eh
Thermal correction to Enthalpy 0.280698 Eh
Thermal correction to Gibbs Free Energy 0.218423 Eh
Sum of electronic and zero-point Energies -804.583688 Eh
Sum of electronic and thermal Energies -804.566372 Eh
Sum of electronic and thermal Enthalpies -804.565428 Eh
Sum of electronic and thermal Free Energies -804.627703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7682 2.5265 -0.1483 5.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1489 -94.1488 -102.1852 -10.5526 -3.4749 -3.7568

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