GENERAL INFO

Title: 000231903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O
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: -919.525747880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7857 1.5373 2.5191 4.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6913 -121.7848 -136.2320 1.7961 0.4070 -4.8007

JOB |

Energies

Energy Value Units
SCF Done: -919.525749112 Eh
Zero-point correction 0.346236 Eh
Thermal correction to Energy 0.364684 Eh
Thermal correction to Enthalpy 0.365628 Eh
Thermal correction to Gibbs Free Energy 0.299018 Eh
Sum of electronic and zero-point Energies -919.179514 Eh
Sum of electronic and thermal Energies -919.161066 Eh
Sum of electronic and thermal Enthalpies -919.160121 Eh
Sum of electronic and thermal Free Energies -919.226731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7813 1.5564 -2.5122 4.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8350 -121.7453 -136.1753 -1.5815 -0.0998 4.7826

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