GENERAL INFO

Title: 000207474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 7 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: -1040.19402303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5977 3.1488 -0.2149 4.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0628 -132.9680 -137.6636 5.8640 -4.5101 -2.1550

JOB |

Energies

Energy Value Units
SCF Done: -1040.19401670 Eh
Zero-point correction 0.339435 Eh
Thermal correction to Energy 0.360238 Eh
Thermal correction to Enthalpy 0.361183 Eh
Thermal correction to Gibbs Free Energy 0.286192 Eh
Sum of electronic and zero-point Energies -1039.854581 Eh
Sum of electronic and thermal Energies -1039.833778 Eh
Sum of electronic and thermal Enthalpies -1039.832834 Eh
Sum of electronic and thermal Free Energies -1039.907825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8923 -2.7754 0.2233 4.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8307 -130.8539 -138.4005 9.7659 2.4267 0.9399

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