GENERAL INFO

Title: 000067535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 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: -630.199148648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1657 -0.3019 -0.0044 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5063 -92.3037 -82.7911 -1.9304 -0.0273 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -630.199148181 Eh
Zero-point correction 0.196298 Eh
Thermal correction to Energy 0.208630 Eh
Thermal correction to Enthalpy 0.209574 Eh
Thermal correction to Gibbs Free Energy 0.157920 Eh
Sum of electronic and zero-point Energies -630.002851 Eh
Sum of electronic and thermal Energies -629.990518 Eh
Sum of electronic and thermal Enthalpies -629.989574 Eh
Sum of electronic and thermal Free Energies -630.041228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1645 -0.3108 0.0008 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8869 -92.2997 -82.7912 2.0515 -0.0013 0.0002

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