GENERAL INFO

Title: 000007086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -842.614047659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0360 1.0550 0.0144 1.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
8.0284 -86.3288 -121.3702 -0.6634 0.6282 -1.0810

JOB |

Energies

Energy Value Units
SCF Done: -842.614040504 Eh
Zero-point correction 0.322677 Eh
Thermal correction to Energy 0.341500 Eh
Thermal correction to Enthalpy 0.342444 Eh
Thermal correction to Gibbs Free Energy 0.275718 Eh
Sum of electronic and zero-point Energies -842.291363 Eh
Sum of electronic and thermal Energies -842.272540 Eh
Sum of electronic and thermal Enthalpies -842.271596 Eh
Sum of electronic and thermal Free Energies -842.338322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.7552 0.0159 0.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
8.0363 -86.4135 -121.4066 0.0052 -0.0372 -0.0060

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