GENERAL INFO

Title: 000296468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189737
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: -576.270593375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0886 -0.9228 -0.4951 2.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3463 -66.5572 -71.5010 -4.1262 7.2470 4.6838

JOB |

Energies

Energy Value Units
SCF Done: -576.270636165 Eh
Zero-point correction 0.212029 Eh
Thermal correction to Energy 0.226607 Eh
Thermal correction to Enthalpy 0.227551 Eh
Thermal correction to Gibbs Free Energy 0.167667 Eh
Sum of electronic and zero-point Energies -576.058607 Eh
Sum of electronic and thermal Energies -576.044029 Eh
Sum of electronic and thermal Enthalpies -576.043085 Eh
Sum of electronic and thermal Free Energies -576.102969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0529 1.1148 -0.0004 2.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2915 -63.9316 -74.9186 -1.2130 -9.0207 -0.6560

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