GENERAL INFO

Title: 000065719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 3
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: -972.835830672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3518 0.7372 -0.2060 1.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1284 -117.4963 -122.9748 0.1342 0.8867 3.4547

JOB |

Energies

Energy Value Units
SCF Done: -972.835756738 Eh
Zero-point correction 0.344104 Eh
Thermal correction to Energy 0.365155 Eh
Thermal correction to Enthalpy 0.366099 Eh
Thermal correction to Gibbs Free Energy 0.293015 Eh
Sum of electronic and zero-point Energies -972.491653 Eh
Sum of electronic and thermal Energies -972.470602 Eh
Sum of electronic and thermal Enthalpies -972.469658 Eh
Sum of electronic and thermal Free Energies -972.542742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3293 0.7687 0.2300 1.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0748 -116.6304 -123.6962 0.7020 -0.1552 -2.6760

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