GENERAL INFO

Title: 000273797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170349
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: -918.361319692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2849 -2.2151 0.4921 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6358 -134.6955 -112.9651 8.4662 3.8513 -1.4406

JOB |

Energies

Energy Value Units
SCF Done: -918.361300433 Eh
Zero-point correction 0.323298 Eh
Thermal correction to Energy 0.341777 Eh
Thermal correction to Enthalpy 0.342721 Eh
Thermal correction to Gibbs Free Energy 0.275273 Eh
Sum of electronic and zero-point Energies -918.038003 Eh
Sum of electronic and thermal Energies -918.019524 Eh
Sum of electronic and thermal Enthalpies -918.018580 Eh
Sum of electronic and thermal Free Energies -918.086028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4156 -2.0215 0.4340 3.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6290 -133.2531 -113.0560 8.3265 4.1732 -1.8190

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