GENERAL INFO

Title: 000231311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -764.922246852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0805 -3.9345 1.7195 5.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4479 -110.0531 -100.5201 2.3254 -2.9249 4.5868

JOB |

Energies

Energy Value Units
SCF Done: -764.922164456 Eh
Zero-point correction 0.276324 Eh
Thermal correction to Energy 0.292283 Eh
Thermal correction to Enthalpy 0.293227 Eh
Thermal correction to Gibbs Free Energy 0.231680 Eh
Sum of electronic and zero-point Energies -764.645840 Eh
Sum of electronic and thermal Energies -764.629881 Eh
Sum of electronic and thermal Enthalpies -764.628937 Eh
Sum of electronic and thermal Free Energies -764.690484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6779 -3.7501 -0.5806 5.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2544 -110.8068 -99.1813 1.9405 -1.0792 0.1169

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