GENERAL INFO

Title: 000043614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29144
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: -761.566356036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6549 -1.3290 0.7204 2.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3538 -109.0151 -98.0478 -3.2453 1.2781 -5.2370

JOB |

Energies

Energy Value Units
SCF Done: -761.566343618 Eh
Zero-point correction 0.225112 Eh
Thermal correction to Energy 0.239001 Eh
Thermal correction to Enthalpy 0.239945 Eh
Thermal correction to Gibbs Free Energy 0.183702 Eh
Sum of electronic and zero-point Energies -761.341232 Eh
Sum of electronic and thermal Energies -761.327343 Eh
Sum of electronic and thermal Enthalpies -761.326399 Eh
Sum of electronic and thermal Free Energies -761.382642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6454 1.2956 -0.7985 2.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6274 -109.8125 -97.3820 2.8720 -1.7661 -4.4392

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