GENERAL INFO

Title: 000050039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -841.468317369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9323 2.1361 0.7630 2.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0440 -108.1410 -111.5599 7.2868 4.1398 -1.6616

JOB |

Energies

Energy Value Units
SCF Done: -841.468303681 Eh
Zero-point correction 0.315597 Eh
Thermal correction to Energy 0.335410 Eh
Thermal correction to Enthalpy 0.336354 Eh
Thermal correction to Gibbs Free Energy 0.263429 Eh
Sum of electronic and zero-point Energies -841.152707 Eh
Sum of electronic and thermal Energies -841.132894 Eh
Sum of electronic and thermal Enthalpies -841.131950 Eh
Sum of electronic and thermal Free Energies -841.204875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9359 -2.1107 0.8267 2.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7638 -108.0688 -111.6850 7.2945 -3.1788 1.6042

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