GENERAL INFO

Title: 000227776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142914
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: -918.313378032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5534 -0.9282 -0.0309 1.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9737 -119.5242 -133.6178 11.1328 -1.8568 4.9877

JOB |

Energies

Energy Value Units
SCF Done: -918.313377386 Eh
Zero-point correction 0.324538 Eh
Thermal correction to Energy 0.341981 Eh
Thermal correction to Enthalpy 0.342926 Eh
Thermal correction to Gibbs Free Energy 0.278324 Eh
Sum of electronic and zero-point Energies -917.988840 Eh
Sum of electronic and thermal Energies -917.971396 Eh
Sum of electronic and thermal Enthalpies -917.970452 Eh
Sum of electronic and thermal Free Energies -918.035053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5851 -0.8464 -0.2169 1.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7377 -119.3749 -132.5620 11.7895 -2.0025 5.0489

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