GENERAL INFO

Title: 000054208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34918
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: -761.574455679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2770 2.4111 -1.9609 4.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3237 -98.7633 -100.4264 -18.0971 10.2504 0.5702

JOB |

Energies

Energy Value Units
SCF Done: -761.574449379 Eh
Zero-point correction 0.224350 Eh
Thermal correction to Energy 0.239251 Eh
Thermal correction to Enthalpy 0.240195 Eh
Thermal correction to Gibbs Free Energy 0.180486 Eh
Sum of electronic and zero-point Energies -761.350100 Eh
Sum of electronic and thermal Energies -761.335198 Eh
Sum of electronic and thermal Enthalpies -761.334254 Eh
Sum of electronic and thermal Free Energies -761.393964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3195 2.1485 2.1817 4.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7582 -98.5759 -100.9597 16.4516 11.3390 -0.5778

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