GENERAL INFO

Title: 000073404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 2
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: -844.837358627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9443 -5.7875 0.1254 6.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1065 -127.0656 -106.8560 -6.9467 6.1190 1.5235

JOB |

Energies

Energy Value Units
SCF Done: -844.837448393 Eh
Zero-point correction 0.376252 Eh
Thermal correction to Energy 0.392565 Eh
Thermal correction to Enthalpy 0.393509 Eh
Thermal correction to Gibbs Free Energy 0.333281 Eh
Sum of electronic and zero-point Energies -844.461196 Eh
Sum of electronic and thermal Energies -844.444884 Eh
Sum of electronic and thermal Enthalpies -844.443939 Eh
Sum of electronic and thermal Free Energies -844.504167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6446 -4.9517 -3.1730 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6931 -122.9314 -111.8538 -8.5003 1.5187 -9.1494

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