GENERAL INFO

Title: 000202978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 1
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: -728.035532742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0116 -0.6453 0.7878 3.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4956 -82.4346 -107.9434 -8.5779 3.0542 0.3248

JOB |

Energies

Energy Value Units
SCF Done: -728.035524615 Eh
Zero-point correction 0.293225 Eh
Thermal correction to Energy 0.309024 Eh
Thermal correction to Enthalpy 0.309968 Eh
Thermal correction to Gibbs Free Energy 0.251484 Eh
Sum of electronic and zero-point Energies -727.742299 Eh
Sum of electronic and thermal Energies -727.726501 Eh
Sum of electronic and thermal Enthalpies -727.725557 Eh
Sum of electronic and thermal Free Energies -727.784040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0365 0.5184 -0.7842 3.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0377 -83.0750 -107.9632 9.3988 -2.9464 0.4144

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