GENERAL INFO

Title: 000118011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93236
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: -761.475889429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5737 3.8513 1.9852 5.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5819 -105.5176 -99.3247 5.2957 -0.1545 -8.5615

JOB |

Energies

Energy Value Units
SCF Done: -761.475919761 Eh
Zero-point correction 0.220473 Eh
Thermal correction to Energy 0.235415 Eh
Thermal correction to Enthalpy 0.236359 Eh
Thermal correction to Gibbs Free Energy 0.177948 Eh
Sum of electronic and zero-point Energies -761.255447 Eh
Sum of electronic and thermal Energies -761.240505 Eh
Sum of electronic and thermal Enthalpies -761.239561 Eh
Sum of electronic and thermal Free Energies -761.297972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5433 3.2214 2.9249 5.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4573 -101.2545 -104.2244 5.0076 1.6487 -9.2055

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