GENERAL INFO

Title: 000136594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2
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: -384.570050691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1150 0.6840 -1.3438 1.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4526 -48.3767 -51.9949 -0.3555 0.8008 2.1580

JOB |

Energies

Energy Value Units
SCF Done: -384.570045587 Eh
Zero-point correction 0.150226 Eh
Thermal correction to Energy 0.159001 Eh
Thermal correction to Enthalpy 0.159945 Eh
Thermal correction to Gibbs Free Energy 0.114973 Eh
Sum of electronic and zero-point Energies -384.419819 Eh
Sum of electronic and thermal Energies -384.411045 Eh
Sum of electronic and thermal Enthalpies -384.410101 Eh
Sum of electronic and thermal Free Energies -384.455073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1355 -1.4963 0.1711 1.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4374 -52.8510 -47.4534 -0.6552 0.0487 0.6470

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