GENERAL INFO

Title: 000061153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -423.577673442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0532 -0.0610 -0.0230 2.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8438 -53.5362 -64.8681 -3.9279 0.1715 -0.2568

JOB |

Energies

Energy Value Units
SCF Done: -423.577690672 Eh
Zero-point correction 0.162628 Eh
Thermal correction to Energy 0.172123 Eh
Thermal correction to Enthalpy 0.173067 Eh
Thermal correction to Gibbs Free Energy 0.127735 Eh
Sum of electronic and zero-point Energies -423.415063 Eh
Sum of electronic and thermal Energies -423.405568 Eh
Sum of electronic and thermal Enthalpies -423.404624 Eh
Sum of electronic and thermal Free Energies -423.449956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0189 0.3790 -0.0036 2.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0379 -54.5652 -64.8734 -2.8000 -0.0155 0.0463

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