GENERAL INFO

Title: 000056243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -841.254095713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5661 2.1495 0.3878 4.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9316 -100.0517 -107.5681 7.5616 4.6549 -10.1966

JOB |

Energies

Energy Value Units
SCF Done: -841.254083657 Eh
Zero-point correction 0.299092 Eh
Thermal correction to Energy 0.319167 Eh
Thermal correction to Enthalpy 0.320111 Eh
Thermal correction to Gibbs Free Energy 0.250398 Eh
Sum of electronic and zero-point Energies -840.954992 Eh
Sum of electronic and thermal Energies -840.934917 Eh
Sum of electronic and thermal Enthalpies -840.933973 Eh
Sum of electronic and thermal Free Energies -841.003686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5617 1.2798 1.7798 4.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2295 -93.3251 -114.0843 3.7580 8.0184 2.0566

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