GENERAL INFO

Title: 000070775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2
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: -498.731184266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4429 -2.7142 0.3392 3.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8695 -63.0443 -66.7229 -7.2054 -0.9112 -0.2026

JOB |

Energies

Energy Value Units
SCF Done: -498.731187945 Eh
Zero-point correction 0.165802 Eh
Thermal correction to Energy 0.176536 Eh
Thermal correction to Enthalpy 0.177480 Eh
Thermal correction to Gibbs Free Energy 0.129098 Eh
Sum of electronic and zero-point Energies -498.565386 Eh
Sum of electronic and thermal Energies -498.554652 Eh
Sum of electronic and thermal Enthalpies -498.553708 Eh
Sum of electronic and thermal Free Energies -498.602090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6054 -2.6313 0.2484 3.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0181 -63.7956 -66.7766 6.1776 -2.0853 -0.1987

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