GENERAL INFO

Title: 000248150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150745
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: -764.896181502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8515 -1.7147 -0.2392 3.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7303 -99.9948 -110.8897 0.1041 -0.3155 4.0457

JOB |

Energies

Energy Value Units
SCF Done: -764.896184647 Eh
Zero-point correction 0.275808 Eh
Thermal correction to Energy 0.292656 Eh
Thermal correction to Enthalpy 0.293600 Eh
Thermal correction to Gibbs Free Energy 0.225930 Eh
Sum of electronic and zero-point Energies -764.620376 Eh
Sum of electronic and thermal Energies -764.603529 Eh
Sum of electronic and thermal Enthalpies -764.602585 Eh
Sum of electronic and thermal Free Energies -764.670254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7221 -1.9266 -0.0723 3.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9621 -98.0972 -111.7730 -1.8170 -1.0544 2.3987

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