GENERAL INFO

Title: 000155730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -839.474531311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9948 0.3063 0.2230 3.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9297 -122.5039 -126.7305 5.9488 13.2414 -0.6887

JOB |

Energies

Energy Value Units
SCF Done: -839.474484542 Eh
Zero-point correction 0.264077 Eh
Thermal correction to Energy 0.281192 Eh
Thermal correction to Enthalpy 0.282136 Eh
Thermal correction to Gibbs Free Energy 0.216299 Eh
Sum of electronic and zero-point Energies -839.210407 Eh
Sum of electronic and thermal Energies -839.193292 Eh
Sum of electronic and thermal Enthalpies -839.192348 Eh
Sum of electronic and thermal Free Energies -839.258185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1893 -0.0276 -0.2985 3.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0391 -123.1861 -124.1821 2.8713 12.6360 -0.6193

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