GENERAL INFO

Title: 000191924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 2 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -994.033410052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9890 2.9476 4.0321 5.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5904 -143.5665 -137.9005 2.0297 -2.4831 1.6036

JOB |

Energies

Energy Value Units
SCF Done: -994.033500347 Eh
Zero-point correction 0.332400 Eh
Thermal correction to Energy 0.352396 Eh
Thermal correction to Enthalpy 0.353341 Eh
Thermal correction to Gibbs Free Energy 0.281794 Eh
Sum of electronic and zero-point Energies -993.701100 Eh
Sum of electronic and thermal Energies -993.681104 Eh
Sum of electronic and thermal Enthalpies -993.680160 Eh
Sum of electronic and thermal Free Energies -993.751707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9490 2.2630 4.1721 5.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5606 -143.2573 -137.7013 2.3344 -0.9475 1.6338

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