GENERAL INFO

Title: 000295034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O
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: -918.373750421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5787 -2.1031 3.1999 3.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8523 -130.5396 -122.0489 -0.7771 2.9983 -2.9625

JOB |

Energies

Energy Value Units
SCF Done: -918.373720210 Eh
Zero-point correction 0.321967 Eh
Thermal correction to Energy 0.341239 Eh
Thermal correction to Enthalpy 0.342183 Eh
Thermal correction to Gibbs Free Energy 0.273244 Eh
Sum of electronic and zero-point Energies -918.051754 Eh
Sum of electronic and thermal Energies -918.032481 Eh
Sum of electronic and thermal Enthalpies -918.031537 Eh
Sum of electronic and thermal Free Energies -918.100476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5805 3.7181 0.9119 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7415 -121.1009 -131.5150 2.7637 -0.1523 -0.4311

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