GENERAL INFO

Title: 000104403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -751.014405493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0286 1.8980 0.1946 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6223 -118.8413 -107.7786 -1.8439 -2.1975 -2.5681

JOB |

Energies

Energy Value Units
SCF Done: -751.014367632 Eh
Zero-point correction 0.317579 Eh
Thermal correction to Energy 0.334254 Eh
Thermal correction to Enthalpy 0.335198 Eh
Thermal correction to Gibbs Free Energy 0.272603 Eh
Sum of electronic and zero-point Energies -750.696788 Eh
Sum of electronic and thermal Energies -750.680114 Eh
Sum of electronic and thermal Enthalpies -750.679169 Eh
Sum of electronic and thermal Free Energies -750.741765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1974 -1.8827 0.2390 1.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3958 -117.8104 -107.7828 -3.6995 2.6796 2.4420

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