GENERAL INFO

Title: 000294876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185944
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: -918.342767737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6287 -2.0702 0.5631 3.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9001 -109.4376 -134.1800 13.4029 1.7147 -5.2463

JOB |

Energies

Energy Value Units
SCF Done: -918.342751264 Eh
Zero-point correction 0.323242 Eh
Thermal correction to Energy 0.342079 Eh
Thermal correction to Enthalpy 0.343023 Eh
Thermal correction to Gibbs Free Energy 0.276574 Eh
Sum of electronic and zero-point Energies -918.019509 Eh
Sum of electronic and thermal Energies -918.000672 Eh
Sum of electronic and thermal Enthalpies -917.999728 Eh
Sum of electronic and thermal Free Energies -918.066177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8577 1.7462 -0.5478 3.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0252 -106.9545 -134.3959 -8.2568 -2.2312 -4.0918

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