GENERAL INFO

Title: 000135657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68815
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: -974.829037371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0666 1.4501 2.8019 6.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1977 -119.2250 -142.8669 13.4541 6.9302 2.5100

JOB |

Energies

Energy Value Units
SCF Done: -974.829010691 Eh
Zero-point correction 0.359788 Eh
Thermal correction to Energy 0.380971 Eh
Thermal correction to Enthalpy 0.381915 Eh
Thermal correction to Gibbs Free Energy 0.308323 Eh
Sum of electronic and zero-point Energies -974.469223 Eh
Sum of electronic and thermal Energies -974.448040 Eh
Sum of electronic and thermal Enthalpies -974.447095 Eh
Sum of electronic and thermal Free Energies -974.520687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7047 3.3845 1.6616 6.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3604 -123.6433 -141.7547 12.2226 2.6607 -4.1557

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