GENERAL INFO

Title: 000151952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -764.925136348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3458 2.5836 -1.7706 3.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6108 -103.7079 -101.8458 0.9957 3.9805 0.2077

JOB |

Energies

Energy Value Units
SCF Done: -764.925092637 Eh
Zero-point correction 0.277201 Eh
Thermal correction to Energy 0.293507 Eh
Thermal correction to Enthalpy 0.294452 Eh
Thermal correction to Gibbs Free Energy 0.230295 Eh
Sum of electronic and zero-point Energies -764.647892 Eh
Sum of electronic and thermal Energies -764.631585 Eh
Sum of electronic and thermal Enthalpies -764.630641 Eh
Sum of electronic and thermal Free Energies -764.694798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2862 -2.6289 -1.7136 3.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3655 -103.3747 -102.0573 1.0857 -4.0922 0.1098

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