GENERAL INFO

Title: 000209746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1069.79890702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8973 -2.8042 2.5932 4.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4006 -142.4732 -134.1591 2.6717 8.8240 2.2626

JOB |

Energies

Energy Value Units
SCF Done: -1069.79893710 Eh
Zero-point correction 0.350941 Eh
Thermal correction to Energy 0.373718 Eh
Thermal correction to Enthalpy 0.374663 Eh
Thermal correction to Gibbs Free Energy 0.294924 Eh
Sum of electronic and zero-point Energies -1069.447996 Eh
Sum of electronic and thermal Energies -1069.425219 Eh
Sum of electronic and thermal Enthalpies -1069.424274 Eh
Sum of electronic and thermal Free Energies -1069.504013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8549 3.8243 -0.3499 4.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8700 -139.1687 -136.0428 -4.5726 -8.6517 4.7731

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