GENERAL INFO

Title: 000052095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34161
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: -804.364363785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2294 0.8551 -3.5970 3.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3071 -101.8924 -110.5194 -7.0520 2.4390 -1.0981

JOB |

Energies

Energy Value Units
SCF Done: -804.364298030 Eh
Zero-point correction 0.319297 Eh
Thermal correction to Energy 0.336745 Eh
Thermal correction to Enthalpy 0.337689 Eh
Thermal correction to Gibbs Free Energy 0.271028 Eh
Sum of electronic and zero-point Energies -804.045001 Eh
Sum of electronic and thermal Energies -804.027553 Eh
Sum of electronic and thermal Enthalpies -804.026609 Eh
Sum of electronic and thermal Free Energies -804.093270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2208 2.1458 -3.0144 3.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1587 -102.2681 -110.3298 -7.4275 -1.1707 2.5401

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