GENERAL INFO

Title: 000121623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92407
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: -1069.72910854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2623 3.6984 2.1705 5.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7659 -146.1557 -137.1721 -2.7491 -1.7125 -10.5096

JOB |

Energies

Energy Value Units
SCF Done: -1069.72908397 Eh
Zero-point correction 0.347823 Eh
Thermal correction to Energy 0.372140 Eh
Thermal correction to Enthalpy 0.373085 Eh
Thermal correction to Gibbs Free Energy 0.290216 Eh
Sum of electronic and zero-point Energies -1069.381261 Eh
Sum of electronic and thermal Energies -1069.356944 Eh
Sum of electronic and thermal Enthalpies -1069.355999 Eh
Sum of electronic and thermal Free Energies -1069.438868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4180 2.6641 -3.2019 5.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7079 -139.2750 -144.5702 1.4823 -2.1567 11.3769

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