GENERAL INFO

Title: 000272075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N
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: -751.025238536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9365 0.6615 0.5370 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7572 -109.8800 -110.4227 -0.3419 -1.4241 10.6868

JOB |

Energies

Energy Value Units
SCF Done: -751.025211622 Eh
Zero-point correction 0.317471 Eh
Thermal correction to Energy 0.334715 Eh
Thermal correction to Enthalpy 0.335659 Eh
Thermal correction to Gibbs Free Energy 0.270294 Eh
Sum of electronic and zero-point Energies -750.707741 Eh
Sum of electronic and thermal Energies -750.690496 Eh
Sum of electronic and thermal Enthalpies -750.689552 Eh
Sum of electronic and thermal Free Energies -750.754918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9163 0.9422 0.0152 4.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0020 -99.5677 -120.8553 1.0646 0.0666 -0.2641

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