GENERAL INFO

Title: 000279518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3
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: -861.550839798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6349 -0.0798 -1.1498 1.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0036 -115.4941 -117.2438 5.5318 -2.3074 3.0582

JOB |

Energies

Energy Value Units
SCF Done: -861.550808051 Eh
Zero-point correction 0.350707 Eh
Thermal correction to Energy 0.369737 Eh
Thermal correction to Enthalpy 0.370681 Eh
Thermal correction to Gibbs Free Energy 0.297960 Eh
Sum of electronic and zero-point Energies -861.200101 Eh
Sum of electronic and thermal Energies -861.181071 Eh
Sum of electronic and thermal Enthalpies -861.180127 Eh
Sum of electronic and thermal Free Energies -861.252848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 0.3534 -1.0966 1.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1570 -114.5920 -119.0005 5.2799 3.6748 -2.5132

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