GENERAL INFO

Title: 000103445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 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: -731.798874055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4964 0.7080 -0.4126 1.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
10.5242 -83.7179 -110.1190 -1.7516 -2.3132 0.1441

JOB |

Energies

Energy Value Units
SCF Done: -731.798911456 Eh
Zero-point correction 0.357671 Eh
Thermal correction to Energy 0.376472 Eh
Thermal correction to Enthalpy 0.377417 Eh
Thermal correction to Gibbs Free Energy 0.309653 Eh
Sum of electronic and zero-point Energies -731.441240 Eh
Sum of electronic and thermal Energies -731.422439 Eh
Sum of electronic and thermal Enthalpies -731.421495 Eh
Sum of electronic and thermal Free Energies -731.489259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3393 0.4329 -0.3334 1.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
10.4357 -83.9391 -109.9776 -1.8184 -2.2846 -2.0035

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