GENERAL INFO

Title: 000096423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 1
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: -920.721895825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3618 -0.6111 2.7206 3.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6398 -123.4737 -131.4382 1.3091 -7.9775 -5.5724

JOB |

Energies

Energy Value Units
SCF Done: -920.721951457 Eh
Zero-point correction 0.368248 Eh
Thermal correction to Energy 0.387827 Eh
Thermal correction to Enthalpy 0.388771 Eh
Thermal correction to Gibbs Free Energy 0.317772 Eh
Sum of electronic and zero-point Energies -920.353703 Eh
Sum of electronic and thermal Energies -920.334124 Eh
Sum of electronic and thermal Enthalpies -920.333180 Eh
Sum of electronic and thermal Free Energies -920.404179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4219 0.1825 2.7306 3.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4210 -125.4755 -129.9209 0.0948 7.6115 6.4724

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