GENERAL INFO

Title: 000265091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.574449080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5889 -0.8215 -3.1730 4.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7445 -48.0431 -55.3363 -3.1262 -2.8306 -0.6745

JOB |

Energies

Energy Value Units
SCF Done: -422.574453185 Eh
Zero-point correction 0.157359 Eh
Thermal correction to Energy 0.164653 Eh
Thermal correction to Enthalpy 0.165598 Eh
Thermal correction to Gibbs Free Energy 0.125993 Eh
Sum of electronic and zero-point Energies -422.417095 Eh
Sum of electronic and thermal Energies -422.409800 Eh
Sum of electronic and thermal Enthalpies -422.408856 Eh
Sum of electronic and thermal Free Energies -422.448460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5123 0.9377 -3.2023 4.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8590 -48.2479 -55.5129 -3.5353 3.1103 0.9596

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