GENERAL INFO

Title: 000270628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O3
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: -576.281915593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3994 0.9440 -1.1188 4.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5476 -68.1910 -74.4339 2.2397 2.2505 -0.4813

JOB |

Energies

Energy Value Units
SCF Done: -576.281907498 Eh
Zero-point correction 0.217547 Eh
Thermal correction to Energy 0.229169 Eh
Thermal correction to Enthalpy 0.230113 Eh
Thermal correction to Gibbs Free Energy 0.179608 Eh
Sum of electronic and zero-point Energies -576.064360 Eh
Sum of electronic and thermal Energies -576.052739 Eh
Sum of electronic and thermal Enthalpies -576.051795 Eh
Sum of electronic and thermal Free Energies -576.102299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3842 1.0340 1.0990 4.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6355 -68.3212 -74.4383 -2.5056 2.2599 0.5109

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