GENERAL INFO

Title: 000149737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -974.824584010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5335 -0.5380 2.7657 6.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3200 -122.6441 -138.3276 -6.4981 -3.0995 10.5310

JOB |

Energies

Energy Value Units
SCF Done: -974.824640547 Eh
Zero-point correction 0.360719 Eh
Thermal correction to Energy 0.381255 Eh
Thermal correction to Enthalpy 0.382200 Eh
Thermal correction to Gibbs Free Energy 0.310103 Eh
Sum of electronic and zero-point Energies -974.463921 Eh
Sum of electronic and thermal Energies -974.443385 Eh
Sum of electronic and thermal Enthalpies -974.442441 Eh
Sum of electronic and thermal Free Energies -974.514537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8245 -1.4603 -1.5821 6.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6772 -118.4957 -142.1429 6.3431 0.3525 -4.2988

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