GENERAL INFO

Title: 000142901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76022
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: -347.435724724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0950 -3.4238 -0.4705 4.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1174 -54.4618 -47.8247 -0.6318 -0.4077 -0.5464

JOB |

Energies

Energy Value Units
SCF Done: -347.435731050 Eh
Zero-point correction 0.147569 Eh
Thermal correction to Energy 0.157865 Eh
Thermal correction to Enthalpy 0.158809 Eh
Thermal correction to Gibbs Free Energy 0.110744 Eh
Sum of electronic and zero-point Energies -347.288162 Eh
Sum of electronic and thermal Energies -347.277866 Eh
Sum of electronic and thermal Enthalpies -347.276922 Eh
Sum of electronic and thermal Free Energies -347.324987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2287 3.1654 1.1595 4.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8213 -54.0927 -48.4539 1.2532 0.2052 -1.9998

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