GENERAL INFO

Title: 000131058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 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: -894.107462842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1940 -2.2415 -1.4218 3.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5463 -122.9385 -116.8871 -16.7945 -11.5101 -7.0287

JOB |

Energies

Energy Value Units
SCF Done: -894.107444335 Eh
Zero-point correction 0.270642 Eh
Thermal correction to Energy 0.290241 Eh
Thermal correction to Enthalpy 0.291185 Eh
Thermal correction to Gibbs Free Energy 0.222520 Eh
Sum of electronic and zero-point Energies -893.836802 Eh
Sum of electronic and thermal Energies -893.817203 Eh
Sum of electronic and thermal Enthalpies -893.816259 Eh
Sum of electronic and thermal Free Energies -893.884924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0910 2.6313 0.7515 3.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6603 -127.8514 -113.5988 -19.3152 -4.3028 -4.6495

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