GENERAL INFO

Title: 000115678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93763
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: -1069.81345929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5625 0.5633 -0.6316 1.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7174 -148.9927 -133.4471 5.1439 -7.1008 -6.2703

JOB |

Energies

Energy Value Units
SCF Done: -1069.81339141 Eh
Zero-point correction 0.351888 Eh
Thermal correction to Energy 0.374339 Eh
Thermal correction to Enthalpy 0.375284 Eh
Thermal correction to Gibbs Free Energy 0.297126 Eh
Sum of electronic and zero-point Energies -1069.461503 Eh
Sum of electronic and thermal Energies -1069.439052 Eh
Sum of electronic and thermal Enthalpies -1069.438108 Eh
Sum of electronic and thermal Free Energies -1069.516265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6416 0.2639 0.6254 1.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5714 -141.6111 -136.7378 -12.3879 -2.9274 9.0514

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