GENERAL INFO

Title: 000029392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 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: -789.361502153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3249 3.3987 1.0707 3.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1348 -112.1593 -116.0406 3.3933 2.0512 -2.6885

JOB |

Energies

Energy Value Units
SCF Done: -789.361546014 Eh
Zero-point correction 0.344061 Eh
Thermal correction to Energy 0.359187 Eh
Thermal correction to Enthalpy 0.360131 Eh
Thermal correction to Gibbs Free Energy 0.301642 Eh
Sum of electronic and zero-point Energies -789.017485 Eh
Sum of electronic and thermal Energies -789.002359 Eh
Sum of electronic and thermal Enthalpies -789.001415 Eh
Sum of electronic and thermal Free Energies -789.059904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2879 3.3881 -1.1139 3.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1264 -112.1569 -116.1252 -3.6183 2.1711 2.6823

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