GENERAL INFO

Title: 000089677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 2
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: -1010.74716229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7701 -3.4833 -1.0718 5.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8413 -114.4799 -139.9415 -9.2420 -7.1685 -2.9932

JOB |

Energies

Energy Value Units
SCF Done: -1010.74717450 Eh
Zero-point correction 0.337306 Eh
Thermal correction to Energy 0.358244 Eh
Thermal correction to Enthalpy 0.359188 Eh
Thermal correction to Gibbs Free Energy 0.286156 Eh
Sum of electronic and zero-point Energies -1010.409868 Eh
Sum of electronic and thermal Energies -1010.388931 Eh
Sum of electronic and thermal Enthalpies -1010.387987 Eh
Sum of electronic and thermal Free Energies -1010.461018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4188 3.8480 0.9996 5.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9546 -113.3087 -139.9322 8.5796 6.9018 -3.0354

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