GENERAL INFO

Title: 000125558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -592.072916943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5279 1.1069 0.4906 1.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5276 -76.9560 -75.3239 -6.5752 -2.7108 -0.7133

JOB |

Energies

Energy Value Units
SCF Done: -592.072918141 Eh
Zero-point correction 0.191483 Eh
Thermal correction to Energy 0.201674 Eh
Thermal correction to Enthalpy 0.202618 Eh
Thermal correction to Gibbs Free Energy 0.155946 Eh
Sum of electronic and zero-point Energies -591.881435 Eh
Sum of electronic and thermal Energies -591.871244 Eh
Sum of electronic and thermal Enthalpies -591.870300 Eh
Sum of electronic and thermal Free Energies -591.916973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 1.1003 -0.4905 1.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4035 -77.0944 -75.3873 6.4195 -2.6295 0.8190

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