GENERAL INFO

Title: 000064908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 1
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: -764.893581531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2766 -0.1200 -2.1869 2.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2027 -101.9336 -104.6785 -2.5594 1.2626 -6.7313

JOB |

Energies

Energy Value Units
SCF Done: -764.893600323 Eh
Zero-point correction 0.276806 Eh
Thermal correction to Energy 0.293418 Eh
Thermal correction to Enthalpy 0.294362 Eh
Thermal correction to Gibbs Free Energy 0.230161 Eh
Sum of electronic and zero-point Energies -764.616794 Eh
Sum of electronic and thermal Energies -764.600182 Eh
Sum of electronic and thermal Enthalpies -764.599238 Eh
Sum of electronic and thermal Free Energies -764.663439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4607 0.3451 -2.1314 2.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7977 -103.3072 -103.8352 -2.8842 -1.4617 6.3872

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