GENERAL INFO

Title: 000107353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 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: -1068.58996384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8361 6.6644 0.2889 6.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3972 -170.8238 -132.2771 -13.8663 -0.1032 -4.7765

JOB |

Energies

Energy Value Units
SCF Done: -1068.58991626 Eh
Zero-point correction 0.326327 Eh
Thermal correction to Energy 0.348228 Eh
Thermal correction to Enthalpy 0.349172 Eh
Thermal correction to Gibbs Free Energy 0.272422 Eh
Sum of electronic and zero-point Energies -1068.263589 Eh
Sum of electronic and thermal Energies -1068.241688 Eh
Sum of electronic and thermal Enthalpies -1068.240744 Eh
Sum of electronic and thermal Free Energies -1068.317494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0600 5.9679 -0.4636 6.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5472 -155.5216 -132.4728 25.1600 -1.9658 6.0770

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