GENERAL INFO

Title: 000297111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.184548780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3281 -1.1703 0.2652 1.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3443 -103.3034 -99.4833 0.4372 -2.4082 1.7344

JOB |

Energies

Energy Value Units
SCF Done: -713.184607810 Eh
Zero-point correction 0.329503 Eh
Thermal correction to Energy 0.344617 Eh
Thermal correction to Enthalpy 0.345561 Eh
Thermal correction to Gibbs Free Energy 0.287998 Eh
Sum of electronic and zero-point Energies -712.855105 Eh
Sum of electronic and thermal Energies -712.839991 Eh
Sum of electronic and thermal Enthalpies -712.839047 Eh
Sum of electronic and thermal Free Energies -712.896609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3431 0.5304 1.0717 1.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4396 -100.4549 -102.3100 -2.3363 0.3799 -2.4101

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