GENERAL INFO

Title: 000282471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O
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: -347.471247686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9050 0.4758 0.6308 3.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6774 -43.9180 -47.0328 -1.6909 -2.7163 0.3093

JOB |

Energies

Energy Value Units
SCF Done: -347.471273444 Eh
Zero-point correction 0.153501 Eh
Thermal correction to Energy 0.160543 Eh
Thermal correction to Enthalpy 0.161487 Eh
Thermal correction to Gibbs Free Energy 0.122231 Eh
Sum of electronic and zero-point Energies -347.317772 Eh
Sum of electronic and thermal Energies -347.310731 Eh
Sum of electronic and thermal Enthalpies -347.309786 Eh
Sum of electronic and thermal Free Energies -347.349042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9496 0.5170 0.0740 3.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4246 -43.9410 -46.5506 -1.9714 -0.6915 0.4389

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