GENERAL INFO

Title: 000065899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -788.331293593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9964 2.5208 0.1022 3.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0169 -101.3225 -111.2704 -5.7654 -2.6884 0.4131

JOB |

Energies

Energy Value Units
SCF Done: -788.331305552 Eh
Zero-point correction 0.332684 Eh
Thermal correction to Energy 0.349631 Eh
Thermal correction to Enthalpy 0.350576 Eh
Thermal correction to Gibbs Free Energy 0.288143 Eh
Sum of electronic and zero-point Energies -787.998622 Eh
Sum of electronic and thermal Energies -787.981674 Eh
Sum of electronic and thermal Enthalpies -787.980730 Eh
Sum of electronic and thermal Free Energies -788.043163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9298 2.5987 -0.0892 3.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6527 -101.8085 -111.3104 6.6085 -2.6092 -0.2062

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