GENERAL INFO

Title: 000288596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O2
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: -993.480035245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1237 -6.6350 -3.0176 7.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7941 -146.7030 -134.8891 -8.5288 4.4668 -4.4544

JOB |

Energies

Energy Value Units
SCF Done: -993.480004846 Eh
Zero-point correction 0.326628 Eh
Thermal correction to Energy 0.346735 Eh
Thermal correction to Enthalpy 0.347679 Eh
Thermal correction to Gibbs Free Energy 0.275344 Eh
Sum of electronic and zero-point Energies -993.153377 Eh
Sum of electronic and thermal Energies -993.133270 Eh
Sum of electronic and thermal Enthalpies -993.132325 Eh
Sum of electronic and thermal Free Energies -993.204661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6990 6.6124 2.7914 7.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9812 -145.0621 -134.2233 12.1303 -4.5028 -4.2140

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