GENERAL INFO

Title: 000089576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -842.203052571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5263 -0.3748 -0.4952 0.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4483 -109.4950 -115.5869 14.8666 -3.9366 2.0396

JOB |

Energies

Energy Value Units
SCF Done: -842.203055039 Eh
Zero-point correction 0.310723 Eh
Thermal correction to Energy 0.328032 Eh
Thermal correction to Enthalpy 0.328976 Eh
Thermal correction to Gibbs Free Energy 0.264066 Eh
Sum of electronic and zero-point Energies -841.892332 Eh
Sum of electronic and thermal Energies -841.875023 Eh
Sum of electronic and thermal Enthalpies -841.874079 Eh
Sum of electronic and thermal Free Energies -841.938989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5352 0.3651 -0.4930 0.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4178 -108.6540 -115.6112 15.1394 4.1741 -1.7439

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