GENERAL INFO

Title: 000270039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173960
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: -764.883346655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7880 0.0550 0.7349 4.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1043 -104.7284 -102.7005 2.7756 -10.4531 -8.3214

JOB |

Energies

Energy Value Units
SCF Done: -764.883358219 Eh
Zero-point correction 0.273781 Eh
Thermal correction to Energy 0.290767 Eh
Thermal correction to Enthalpy 0.291711 Eh
Thermal correction to Gibbs Free Energy 0.227927 Eh
Sum of electronic and zero-point Energies -764.609577 Eh
Sum of electronic and thermal Energies -764.592591 Eh
Sum of electronic and thermal Enthalpies -764.591647 Eh
Sum of electronic and thermal Free Energies -764.655432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7827 0.4852 -0.6008 4.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9732 -95.4201 -112.1517 -9.2003 5.3844 -1.0522

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