GENERAL INFO

Title: 000027593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -761.488415076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0853 -2.3990 -0.6838 8.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0989 -87.1147 -101.5098 -8.7305 -2.8714 -0.1866

JOB |

Energies

Energy Value Units
SCF Done: -761.488422869 Eh
Zero-point correction 0.223226 Eh
Thermal correction to Energy 0.237209 Eh
Thermal correction to Enthalpy 0.238153 Eh
Thermal correction to Gibbs Free Energy 0.181004 Eh
Sum of electronic and zero-point Energies -761.265197 Eh
Sum of electronic and thermal Energies -761.251214 Eh
Sum of electronic and thermal Enthalpies -761.250270 Eh
Sum of electronic and thermal Free Energies -761.307419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0356 -2.5779 0.6142 8.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1731 -87.3267 -101.4951 9.2710 -2.6967 0.4449

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