GENERAL INFO

Title: 000138263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72274
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: -592.038233227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5646 1.5300 -2.3770 3.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2104 -68.7209 -77.9698 9.9834 -4.5459 1.3045

JOB |

Energies

Energy Value Units
SCF Done: -592.038234827 Eh
Zero-point correction 0.187012 Eh
Thermal correction to Energy 0.200316 Eh
Thermal correction to Enthalpy 0.201260 Eh
Thermal correction to Gibbs Free Energy 0.146858 Eh
Sum of electronic and zero-point Energies -591.851222 Eh
Sum of electronic and thermal Energies -591.837919 Eh
Sum of electronic and thermal Enthalpies -591.836975 Eh
Sum of electronic and thermal Free Energies -591.891376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5934 1.3341 2.4625 3.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2230 -67.0183 -78.4097 -8.8620 -5.2528 -1.0576

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