GENERAL INFO

Title: 000053003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33626
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: -1069.71817299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6845 -2.0537 -1.0662 7.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4290 -129.3221 -142.0146 -6.0312 -5.6386 -0.4837

JOB |

Energies

Energy Value Units
SCF Done: -1069.71813735 Eh
Zero-point correction 0.350488 Eh
Thermal correction to Energy 0.372606 Eh
Thermal correction to Enthalpy 0.373550 Eh
Thermal correction to Gibbs Free Energy 0.297492 Eh
Sum of electronic and zero-point Energies -1069.367649 Eh
Sum of electronic and thermal Energies -1069.345531 Eh
Sum of electronic and thermal Enthalpies -1069.344587 Eh
Sum of electronic and thermal Free Energies -1069.420645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7462 -1.6098 -1.3910 7.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9688 -128.8783 -142.7562 -4.4315 -7.0387 -0.8371

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