GENERAL INFO

Title: 000096066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -347.457853318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5256 1.1830 -0.5753 1.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6126 -44.4273 -48.1357 -5.5480 -0.5312 -0.5856

JOB |

Energies

Energy Value Units
SCF Done: -347.457852467 Eh
Zero-point correction 0.153682 Eh
Thermal correction to Energy 0.160211 Eh
Thermal correction to Enthalpy 0.161155 Eh
Thermal correction to Gibbs Free Energy 0.123504 Eh
Sum of electronic and zero-point Energies -347.304170 Eh
Sum of electronic and thermal Energies -347.297642 Eh
Sum of electronic and thermal Enthalpies -347.296698 Eh
Sum of electronic and thermal Free Energies -347.334348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5056 -1.2041 -0.5489 1.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2100 -44.7113 -48.1618 -5.6118 0.6753 0.7117

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