GENERAL INFO

Title: 000214858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O3
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: -1068.67309855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9246 1.7764 0.7273 2.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4479 -135.9385 -140.8390 -10.5144 -1.4679 1.1871

JOB |

Energies

Energy Value Units
SCF Done: -1068.67315952 Eh
Zero-point correction 0.331210 Eh
Thermal correction to Energy 0.352164 Eh
Thermal correction to Enthalpy 0.353108 Eh
Thermal correction to Gibbs Free Energy 0.278227 Eh
Sum of electronic and zero-point Energies -1068.341949 Eh
Sum of electronic and thermal Energies -1068.320995 Eh
Sum of electronic and thermal Enthalpies -1068.320051 Eh
Sum of electronic and thermal Free Energies -1068.394932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0242 1.7148 -0.7414 2.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7655 -134.2373 -140.8612 9.9935 -1.3235 -1.1289

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