GENERAL INFO

Title: 000200769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -686.719601628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0156 -1.3854 -1.3968 7.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7940 -67.6085 -75.1977 -1.6784 -1.5382 8.8033

JOB |

Energies

Energy Value Units
SCF Done: -686.719462333 Eh
Zero-point correction 0.233081 Eh
Thermal correction to Energy 0.246638 Eh
Thermal correction to Enthalpy 0.247583 Eh
Thermal correction to Gibbs Free Energy 0.189573 Eh
Sum of electronic and zero-point Energies -686.486382 Eh
Sum of electronic and thermal Energies -686.472824 Eh
Sum of electronic and thermal Enthalpies -686.471880 Eh
Sum of electronic and thermal Free Energies -686.529889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2610 -1.2895 -0.0958 7.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5136 -63.2608 -79.5655 1.7898 2.5116 -4.5171

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