GENERAL INFO

Title: 000229365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.264755673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 2.2491 -1.0618 2.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9994 -106.6304 -114.2451 4.8088 5.2787 2.4763

JOB |

Energies

Energy Value Units
SCF Done: -863.264723428 Eh
Zero-point correction 0.319515 Eh
Thermal correction to Energy 0.338603 Eh
Thermal correction to Enthalpy 0.339547 Eh
Thermal correction to Gibbs Free Energy 0.270857 Eh
Sum of electronic and zero-point Energies -862.945209 Eh
Sum of electronic and thermal Energies -862.926121 Eh
Sum of electronic and thermal Enthalpies -862.925176 Eh
Sum of electronic and thermal Free Energies -862.993866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 -2.2828 -0.9891 2.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0857 -107.3846 -114.9307 4.7165 -5.2658 -2.4123

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