GENERAL INFO

Title: 000117669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 3
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: -899.127760712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8441 -4.3657 0.1546 4.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4917 -114.5328 -120.6185 -14.4198 -0.2061 0.5156

JOB |

Energies

Energy Value Units
SCF Done: -899.127772874 Eh
Zero-point correction 0.295833 Eh
Thermal correction to Energy 0.313291 Eh
Thermal correction to Enthalpy 0.314236 Eh
Thermal correction to Gibbs Free Energy 0.248043 Eh
Sum of electronic and zero-point Energies -898.831940 Eh
Sum of electronic and thermal Energies -898.814481 Eh
Sum of electronic and thermal Enthalpies -898.813537 Eh
Sum of electronic and thermal Free Energies -898.879730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 4.3674 0.0419 4.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3226 -114.8974 -120.5946 -14.0065 -0.0559 -0.0003

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