GENERAL INFO

Title: 000297205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189138
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: -347.452396352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7585 0.9186 1.2079 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9774 -45.1534 -50.4830 -0.9119 -8.1468 -1.8248

JOB |

Energies

Energy Value Units
SCF Done: -347.452386237 Eh
Zero-point correction 0.151606 Eh
Thermal correction to Energy 0.159441 Eh
Thermal correction to Enthalpy 0.160386 Eh
Thermal correction to Gibbs Free Energy 0.119109 Eh
Sum of electronic and zero-point Energies -347.300781 Eh
Sum of electronic and thermal Energies -347.292945 Eh
Sum of electronic and thermal Enthalpies -347.292001 Eh
Sum of electronic and thermal Free Energies -347.333277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7016 -0.8795 -1.3138 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3012 -44.9790 -50.9994 0.3843 7.9432 -1.6727

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