GENERAL INFO

Title: 000194091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -789.038831289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4041 -1.7410 -0.5071 1.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1725 -113.3589 -112.1544 -1.3722 4.7703 4.9100

JOB |

Energies

Energy Value Units
SCF Done: -789.038871027 Eh
Zero-point correction 0.323625 Eh
Thermal correction to Energy 0.340528 Eh
Thermal correction to Enthalpy 0.341473 Eh
Thermal correction to Gibbs Free Energy 0.277461 Eh
Sum of electronic and zero-point Energies -788.715246 Eh
Sum of electronic and thermal Energies -788.698343 Eh
Sum of electronic and thermal Enthalpies -788.697398 Eh
Sum of electronic and thermal Free Energies -788.761410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2053 1.8032 0.3972 1.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9207 -112.4600 -112.3104 1.3202 -5.4658 4.2281

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