GENERAL INFO

Title: 000004774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 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: -896.290938346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3280 -2.1566 -1.4088 2.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1936 -123.7133 -118.6578 5.5765 -2.5121 4.9734

JOB |

Energies

Energy Value Units
SCF Done: -896.291026682 Eh
Zero-point correction 0.303589 Eh
Thermal correction to Energy 0.321381 Eh
Thermal correction to Enthalpy 0.322325 Eh
Thermal correction to Gibbs Free Energy 0.256061 Eh
Sum of electronic and zero-point Energies -895.987438 Eh
Sum of electronic and thermal Energies -895.969646 Eh
Sum of electronic and thermal Enthalpies -895.968702 Eh
Sum of electronic and thermal Free Energies -896.034966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6048 -1.8883 -1.5037 2.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3190 -121.8991 -118.0387 6.9477 -3.3226 4.3698

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