GENERAL INFO

Title: 000046568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -804.724728448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7502 -2.1494 1.8538 9.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4266 -98.0225 -96.5192 -3.9293 -4.1375 1.9620

JOB |

Energies

Energy Value Units
SCF Done: -804.724716793 Eh
Zero-point correction 0.329012 Eh
Thermal correction to Energy 0.348855 Eh
Thermal correction to Enthalpy 0.349799 Eh
Thermal correction to Gibbs Free Energy 0.278439 Eh
Sum of electronic and zero-point Energies -804.395704 Eh
Sum of electronic and thermal Energies -804.375862 Eh
Sum of electronic and thermal Enthalpies -804.374918 Eh
Sum of electronic and thermal Free Energies -804.446278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0917 2.0619 -1.8050 9.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7178 -96.6298 -96.4675 8.6362 6.8991 2.4330

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