GENERAL INFO

Title: 000136375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1
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: -309.379234090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8082 1.1425 0.9029 2.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4893 -42.1193 -43.4208 1.1127 3.1319 -2.7503

JOB |

Energies

Energy Value Units
SCF Done: -309.379230436 Eh
Zero-point correction 0.141473 Eh
Thermal correction to Energy 0.150172 Eh
Thermal correction to Enthalpy 0.151116 Eh
Thermal correction to Gibbs Free Energy 0.108812 Eh
Sum of electronic and zero-point Energies -309.237757 Eh
Sum of electronic and thermal Energies -309.229059 Eh
Sum of electronic and thermal Enthalpies -309.228114 Eh
Sum of electronic and thermal Free Energies -309.270419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8003 -1.1731 -0.8789 2.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1762 -42.3805 -43.3028 -1.1684 -3.0012 -2.8364

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