GENERAL INFO

Title: 000289760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183132
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: -576.286471206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8460 -0.0126 -1.0083 1.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1503 -81.4600 -77.0279 3.3577 -5.1817 -3.1063

JOB |

Energies

Energy Value Units
SCF Done: -576.286412776 Eh
Zero-point correction 0.210817 Eh
Thermal correction to Energy 0.225267 Eh
Thermal correction to Enthalpy 0.226211 Eh
Thermal correction to Gibbs Free Energy 0.169655 Eh
Sum of electronic and zero-point Energies -576.075596 Eh
Sum of electronic and thermal Energies -576.061146 Eh
Sum of electronic and thermal Enthalpies -576.060202 Eh
Sum of electronic and thermal Free Energies -576.116757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8649 -0.6387 0.7587 1.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8980 -81.8316 -76.3291 3.4505 -4.5235 -2.7578

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