GENERAL INFO

Title: 000013300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -920.048089638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7337 1.7800 0.2440 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5714 -121.8510 -130.1269 -6.3357 0.9451 -1.8078

JOB |

Energies

Energy Value Units
SCF Done: -920.048055367 Eh
Zero-point correction 0.375659 Eh
Thermal correction to Energy 0.396187 Eh
Thermal correction to Enthalpy 0.397131 Eh
Thermal correction to Gibbs Free Energy 0.325415 Eh
Sum of electronic and zero-point Energies -919.672397 Eh
Sum of electronic and thermal Energies -919.651869 Eh
Sum of electronic and thermal Enthalpies -919.650924 Eh
Sum of electronic and thermal Free Energies -919.722640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6125 1.8383 -0.1072 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7327 -123.2989 -129.8140 6.2147 1.5630 2.2227

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