GENERAL INFO

Title: 000129826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -895.363214505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9700 -1.1278 0.2430 1.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2314 -101.7973 -116.9273 -7.2175 -1.6239 -0.3706

JOB |

Energies

Energy Value Units
SCF Done: -895.363156947 Eh
Zero-point correction 0.298499 Eh
Thermal correction to Energy 0.316236 Eh
Thermal correction to Enthalpy 0.317180 Eh
Thermal correction to Gibbs Free Energy 0.252430 Eh
Sum of electronic and zero-point Energies -895.064658 Eh
Sum of electronic and thermal Energies -895.046921 Eh
Sum of electronic and thermal Enthalpies -895.045977 Eh
Sum of electronic and thermal Free Energies -895.110727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9717 1.1003 -0.3409 1.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1603 -102.0218 -116.6759 7.4028 1.6025 -1.9974

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