GENERAL INFO

Title: 000207678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -804.381237959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9489 4.7327 -0.8995 4.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1935 -105.9768 -112.0792 -1.7562 -6.0021 2.7138

JOB |

Energies

Energy Value Units
SCF Done: -804.381240452 Eh
Zero-point correction 0.316887 Eh
Thermal correction to Energy 0.336618 Eh
Thermal correction to Enthalpy 0.337562 Eh
Thermal correction to Gibbs Free Energy 0.266398 Eh
Sum of electronic and zero-point Energies -804.064353 Eh
Sum of electronic and thermal Energies -804.044622 Eh
Sum of electronic and thermal Enthalpies -804.043678 Eh
Sum of electronic and thermal Free Energies -804.114842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0465 4.6995 0.9641 4.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0582 -106.0445 -112.0304 1.9243 -6.0569 -2.4395

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