GENERAL INFO

Title: 000087678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 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: -599.998320677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6850 0.0220 -0.9396 1.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8433 -89.8084 -91.1540 -2.1844 3.2268 -2.4842

JOB |

Energies

Energy Value Units
SCF Done: -599.998346287 Eh
Zero-point correction 0.318949 Eh
Thermal correction to Energy 0.333421 Eh
Thermal correction to Enthalpy 0.334365 Eh
Thermal correction to Gibbs Free Energy 0.275538 Eh
Sum of electronic and zero-point Energies -599.679397 Eh
Sum of electronic and thermal Energies -599.664925 Eh
Sum of electronic and thermal Enthalpies -599.663981 Eh
Sum of electronic and thermal Free Energies -599.722808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6921 -0.0533 0.9331 1.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0765 -89.6417 -91.3662 2.2838 -2.9539 -2.4254

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