GENERAL INFO

Title: 000005595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 2
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: -918.571215211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1482 3.1522 -0.7093 3.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9055 -113.6924 -127.0377 12.0785 -5.5717 -1.3397

JOB |

Energies

Energy Value Units
SCF Done: -918.571148325 Eh
Zero-point correction 0.340286 Eh
Thermal correction to Energy 0.358088 Eh
Thermal correction to Enthalpy 0.359032 Eh
Thermal correction to Gibbs Free Energy 0.293662 Eh
Sum of electronic and zero-point Energies -918.230863 Eh
Sum of electronic and thermal Energies -918.213061 Eh
Sum of electronic and thermal Enthalpies -918.212117 Eh
Sum of electronic and thermal Free Energies -918.277486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1459 3.2301 0.0885 3.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0543 -113.8459 -126.7839 13.7375 -2.9015 1.7966

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