GENERAL INFO

Title: 000046002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.213886351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5043 -4.0998 2.1074 7.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5625 -81.9972 -107.0337 1.2026 9.1679 2.9983

JOB |

Energies

Energy Value Units
SCF Done: -845.213838174 Eh
Zero-point correction 0.381048 Eh
Thermal correction to Energy 0.402596 Eh
Thermal correction to Enthalpy 0.403541 Eh
Thermal correction to Gibbs Free Energy 0.329617 Eh
Sum of electronic and zero-point Energies -844.832790 Eh
Sum of electronic and thermal Energies -844.811242 Eh
Sum of electronic and thermal Enthalpies -844.810298 Eh
Sum of electronic and thermal Free Energies -844.884221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9900 -2.7700 2.7415 6.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6720 -82.9890 -108.3206 1.2604 7.1539 -0.2425

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