GENERAL INFO

Title: 000295356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O3
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: -918.833957591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1396 -1.4200 1.2724 4.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8459 -123.0889 -120.2536 18.8141 -9.7653 -3.2634

JOB |

Energies

Energy Value Units
SCF Done: -918.833908307 Eh
Zero-point correction 0.350217 Eh
Thermal correction to Energy 0.371316 Eh
Thermal correction to Enthalpy 0.372260 Eh
Thermal correction to Gibbs Free Energy 0.296748 Eh
Sum of electronic and zero-point Energies -918.483691 Eh
Sum of electronic and thermal Energies -918.462592 Eh
Sum of electronic and thermal Enthalpies -918.461648 Eh
Sum of electronic and thermal Free Energies -918.537161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1358 1.5368 1.1448 4.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5926 -121.7324 -120.7616 20.6231 8.0994 4.3618

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