GENERAL INFO

Title: 000282878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.943895671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1148 1.6972 -3.6571 4.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8095 -102.8600 -102.5756 -1.0686 -2.6543 -4.9767

JOB |

Energies

Energy Value Units
SCF Done: -764.943900031 Eh
Zero-point correction 0.275744 Eh
Thermal correction to Energy 0.292343 Eh
Thermal correction to Enthalpy 0.293287 Eh
Thermal correction to Gibbs Free Energy 0.230763 Eh
Sum of electronic and zero-point Energies -764.668156 Eh
Sum of electronic and thermal Energies -764.651557 Eh
Sum of electronic and thermal Enthalpies -764.650613 Eh
Sum of electronic and thermal Free Energies -764.713137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2027 3.0140 -2.6722 4.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7442 -99.0358 -106.5232 0.3225 -2.6185 -3.5580

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