GENERAL INFO

Title: 000214983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127707
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: -1068.63334634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2295 -0.8504 -1.1390 2.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0964 -123.5254 -151.3352 1.1091 -8.1675 5.5125

JOB |

Energies

Energy Value Units
SCF Done: -1068.63335262 Eh
Zero-point correction 0.329611 Eh
Thermal correction to Energy 0.350895 Eh
Thermal correction to Enthalpy 0.351839 Eh
Thermal correction to Gibbs Free Energy 0.275276 Eh
Sum of electronic and zero-point Energies -1068.303742 Eh
Sum of electronic and thermal Energies -1068.282458 Eh
Sum of electronic and thermal Enthalpies -1068.281513 Eh
Sum of electronic and thermal Free Energies -1068.358077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3134 0.8686 -0.9402 2.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0940 -122.6347 -152.9333 -0.0775 7.2665 -1.3473

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