GENERAL INFO

Title: 000019803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15289
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: -347.471778622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9470 -2.7865 -0.3460 4.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5243 -49.0040 -50.8475 8.4244 0.8500 -0.0388

JOB |

Energies

Energy Value Units
SCF Done: -347.471794858 Eh
Zero-point correction 0.147973 Eh
Thermal correction to Energy 0.157656 Eh
Thermal correction to Enthalpy 0.158600 Eh
Thermal correction to Gibbs Free Energy 0.112852 Eh
Sum of electronic and zero-point Energies -347.323821 Eh
Sum of electronic and thermal Energies -347.314139 Eh
Sum of electronic and thermal Enthalpies -347.313195 Eh
Sum of electronic and thermal Free Energies -347.358943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9207 -2.8353 0.0049 4.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4996 -49.3615 -50.8184 -8.5497 0.0205 0.0047

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