GENERAL INFO

Title: 000193971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115689
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: -788.337061557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3131 -1.2281 0.5815 2.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3880 -100.1245 -110.9569 -3.9732 6.0565 -5.9769

JOB |

Energies

Energy Value Units
SCF Done: -788.337054282 Eh
Zero-point correction 0.333567 Eh
Thermal correction to Energy 0.350027 Eh
Thermal correction to Enthalpy 0.350972 Eh
Thermal correction to Gibbs Free Energy 0.288732 Eh
Sum of electronic and zero-point Energies -788.003487 Eh
Sum of electronic and thermal Energies -787.987027 Eh
Sum of electronic and thermal Enthalpies -787.986083 Eh
Sum of electronic and thermal Free Energies -788.048322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3542 -1.2506 0.3035 2.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4673 -97.7325 -112.9658 -4.8755 4.9343 -3.3263

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