GENERAL INFO

Title: 000078775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51865
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: -686.794712644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2213 1.3569 3.4928 3.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3308 -79.3233 -74.8144 -3.8571 19.3669 -8.6360

JOB |

Energies

Energy Value Units
SCF Done: -686.794650719 Eh
Zero-point correction 0.233990 Eh
Thermal correction to Energy 0.247735 Eh
Thermal correction to Enthalpy 0.248679 Eh
Thermal correction to Gibbs Free Energy 0.190907 Eh
Sum of electronic and zero-point Energies -686.560661 Eh
Sum of electronic and thermal Energies -686.546916 Eh
Sum of electronic and thermal Enthalpies -686.545971 Eh
Sum of electronic and thermal Free Energies -686.603743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0607 -1.4446 -3.5192 3.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9921 -72.3447 -85.0549 15.3393 10.7758 0.3822

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