GENERAL INFO

Title: 000274412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192472
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: -384.506167615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2744 -0.5963 0.7414 0.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4640 -45.6518 -48.0599 9.8259 10.5436 1.2875

JOB |

Energies

Energy Value Units
SCF Done: -384.506164913 Eh
Zero-point correction 0.148138 Eh
Thermal correction to Energy 0.157345 Eh
Thermal correction to Enthalpy 0.158289 Eh
Thermal correction to Gibbs Free Energy 0.113356 Eh
Sum of electronic and zero-point Energies -384.358027 Eh
Sum of electronic and thermal Energies -384.348820 Eh
Sum of electronic and thermal Enthalpies -384.347876 Eh
Sum of electronic and thermal Free Energies -384.392809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3236 -0.0423 0.9349 0.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1522 -45.8827 -48.1677 14.6444 -0.7913 0.2876

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