GENERAL INFO

Title: 000060597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3
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: -860.375369779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6983 0.1303 0.6482 3.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9300 -108.8760 -127.4892 -3.1889 -3.6583 -3.7506

JOB |

Energies

Energy Value Units
SCF Done: -860.375346492 Eh
Zero-point correction 0.329559 Eh
Thermal correction to Energy 0.346870 Eh
Thermal correction to Enthalpy 0.347814 Eh
Thermal correction to Gibbs Free Energy 0.284200 Eh
Sum of electronic and zero-point Energies -860.045787 Eh
Sum of electronic and thermal Energies -860.028477 Eh
Sum of electronic and thermal Enthalpies -860.027533 Eh
Sum of electronic and thermal Free Energies -860.091147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6999 0.0300 -0.6503 3.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2227 -108.3168 -128.1082 2.8265 -3.8540 1.6239

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