GENERAL INFO

Title: 000172316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 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: -935.582277661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1634 -1.3477 -3.9199 5.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8880 -109.7556 -132.9790 -22.9290 -1.2656 -1.5998

JOB |

Energies

Energy Value Units
SCF Done: -935.582270221 Eh
Zero-point correction 0.333821 Eh
Thermal correction to Energy 0.353317 Eh
Thermal correction to Enthalpy 0.354261 Eh
Thermal correction to Gibbs Free Energy 0.284490 Eh
Sum of electronic and zero-point Energies -935.248449 Eh
Sum of electronic and thermal Energies -935.228953 Eh
Sum of electronic and thermal Enthalpies -935.228009 Eh
Sum of electronic and thermal Free Energies -935.297781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2766 1.1658 -3.8852 5.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7772 -110.3295 -133.7902 -22.8573 1.6718 1.6238

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