GENERAL INFO

Title: 000297199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.484199467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6726 -0.0021 -2.6933 3.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3953 -76.6611 -86.9399 -7.3443 3.8366 1.3090

JOB |

Energies

Energy Value Units
SCF Done: -689.484236786 Eh
Zero-point correction 0.225582 Eh
Thermal correction to Energy 0.240329 Eh
Thermal correction to Enthalpy 0.241273 Eh
Thermal correction to Gibbs Free Energy 0.182863 Eh
Sum of electronic and zero-point Energies -689.258655 Eh
Sum of electronic and thermal Energies -689.243908 Eh
Sum of electronic and thermal Enthalpies -689.242963 Eh
Sum of electronic and thermal Free Energies -689.301374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6784 -0.5536 2.6331 3.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3414 -78.4952 -86.3961 7.2826 -2.8649 2.6108

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