GENERAL INFO

Title: 000141261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73498
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: -347.434585399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8772 -2.3894 0.2382 4.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8999 -49.1346 -47.6770 -9.3859 1.2111 0.4362

JOB |

Energies

Energy Value Units
SCF Done: -347.434580625 Eh
Zero-point correction 0.147761 Eh
Thermal correction to Energy 0.157106 Eh
Thermal correction to Enthalpy 0.158050 Eh
Thermal correction to Gibbs Free Energy 0.112566 Eh
Sum of electronic and zero-point Energies -347.286819 Eh
Sum of electronic and thermal Energies -347.277475 Eh
Sum of electronic and thermal Enthalpies -347.276530 Eh
Sum of electronic and thermal Free Energies -347.322014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8529 2.4350 0.1579 4.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6034 -49.6535 -47.6154 9.9751 0.3536 -0.1837

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