GENERAL INFO

Title: 000248934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O2
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: -384.607477844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6388 0.8127 -2.6423 5.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8761 -46.3466 -49.8805 -0.8127 4.5940 1.2035

JOB |

Energies

Energy Value Units
SCF Done: -384.607478976 Eh
Zero-point correction 0.150592 Eh
Thermal correction to Energy 0.158796 Eh
Thermal correction to Enthalpy 0.159740 Eh
Thermal correction to Gibbs Free Energy 0.118059 Eh
Sum of electronic and zero-point Energies -384.456887 Eh
Sum of electronic and thermal Energies -384.448683 Eh
Sum of electronic and thermal Enthalpies -384.447739 Eh
Sum of electronic and thermal Free Energies -384.489420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9285 1.1161 1.9042 5.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6944 -46.6100 -47.8875 2.4313 2.7152 -1.0908

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