GENERAL INFO

Title: 000056720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -764.894834436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6647 -3.3636 2.2270 4.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9979 -93.0346 -106.7303 -3.4800 -5.5558 3.0522

JOB |

Energies

Energy Value Units
SCF Done: -764.894731789 Eh
Zero-point correction 0.277581 Eh
Thermal correction to Energy 0.293351 Eh
Thermal correction to Enthalpy 0.294295 Eh
Thermal correction to Gibbs Free Energy 0.233347 Eh
Sum of electronic and zero-point Energies -764.617150 Eh
Sum of electronic and thermal Energies -764.601381 Eh
Sum of electronic and thermal Enthalpies -764.600437 Eh
Sum of electronic and thermal Free Energies -764.661385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4187 -2.6515 2.4834 4.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6999 -94.4758 -107.0668 -5.4148 -5.9392 0.9569

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