GENERAL INFO

Title: 000260094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2
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: -769.481383683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4196 -0.0968 2.0857 4.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6072 -103.7458 -117.2218 -0.2308 5.3716 0.6545

JOB |

Energies

Energy Value Units
SCF Done: -769.481407012 Eh
Zero-point correction 0.351990 Eh
Thermal correction to Energy 0.370014 Eh
Thermal correction to Enthalpy 0.370958 Eh
Thermal correction to Gibbs Free Energy 0.304958 Eh
Sum of electronic and zero-point Energies -769.129417 Eh
Sum of electronic and thermal Energies -769.111393 Eh
Sum of electronic and thermal Enthalpies -769.110449 Eh
Sum of electronic and thermal Free Energies -769.176449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3847 -0.0360 2.1445 4.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3369 -103.7148 -117.0136 0.0014 -4.9406 0.0867

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