GENERAL INFO

Title: 000144275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77337
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: -347.410429362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5668 -0.3895 1.1395 1.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5788 -43.7799 -50.8915 -3.0164 -3.9857 -1.2474

JOB |

Energies

Energy Value Units
SCF Done: -347.410428973 Eh
Zero-point correction 0.147424 Eh
Thermal correction to Energy 0.156636 Eh
Thermal correction to Enthalpy 0.157580 Eh
Thermal correction to Gibbs Free Energy 0.113387 Eh
Sum of electronic and zero-point Energies -347.263005 Eh
Sum of electronic and thermal Energies -347.253793 Eh
Sum of electronic and thermal Enthalpies -347.252849 Eh
Sum of electronic and thermal Free Energies -347.297042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5658 -0.3975 1.1381 1.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2818 -43.7975 -50.9607 -2.9870 -3.9415 -1.1441

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