GENERAL INFO

Title: 000295047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185784
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: -764.941582852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6851 -4.4236 -0.6522 4.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8988 -95.9696 -113.6594 0.6872 -0.0639 3.2534

JOB |

Energies

Energy Value Units
SCF Done: -764.941584741 Eh
Zero-point correction 0.276856 Eh
Thermal correction to Energy 0.293245 Eh
Thermal correction to Enthalpy 0.294189 Eh
Thermal correction to Gibbs Free Energy 0.231130 Eh
Sum of electronic and zero-point Energies -764.664729 Eh
Sum of electronic and thermal Energies -764.648340 Eh
Sum of electronic and thermal Enthalpies -764.647396 Eh
Sum of electronic and thermal Free Energies -764.710455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6933 4.4261 -0.6255 4.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9835 -96.4322 -113.6793 0.3864 0.1744 -3.1687

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