GENERAL INFO

Title: 000004543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -790.258693327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1682 -0.8693 -0.2020 0.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5541 -110.5640 -112.7136 -4.7680 6.5731 -5.3884

JOB |

Energies

Energy Value Units
SCF Done: -790.258707536 Eh
Zero-point correction 0.346071 Eh
Thermal correction to Energy 0.364211 Eh
Thermal correction to Enthalpy 0.365155 Eh
Thermal correction to Gibbs Free Energy 0.298824 Eh
Sum of electronic and zero-point Energies -789.912636 Eh
Sum of electronic and thermal Energies -789.894496 Eh
Sum of electronic and thermal Enthalpies -789.893552 Eh
Sum of electronic and thermal Free Energies -789.959883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3074 -0.8307 0.2027 0.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2513 -112.1795 -112.5659 4.9932 7.3505 4.3654

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