GENERAL INFO

Title: 000288225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184299
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: -576.296297143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 1.8438 1.1160 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2114 -71.6871 -81.2774 1.5217 1.2497 -5.6113

JOB |

Energies

Energy Value Units
SCF Done: -576.296336072 Eh
Zero-point correction 0.217544 Eh
Thermal correction to Energy 0.229978 Eh
Thermal correction to Enthalpy 0.230922 Eh
Thermal correction to Gibbs Free Energy 0.178167 Eh
Sum of electronic and zero-point Energies -576.078792 Eh
Sum of electronic and thermal Energies -576.066358 Eh
Sum of electronic and thermal Enthalpies -576.065414 Eh
Sum of electronic and thermal Free Energies -576.118169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 -2.0879 0.5330 2.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1990 -76.6014 -77.1520 1.4793 -1.4552 7.2340

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