GENERAL INFO

Title: 000117463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -938.414143371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4115 -2.3564 -1.1695 3.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1231 -121.5086 -125.2778 -1.2087 -13.1801 2.5593

JOB |

Energies

Energy Value Units
SCF Done: -938.414144849 Eh
Zero-point correction 0.324072 Eh
Thermal correction to Energy 0.344471 Eh
Thermal correction to Enthalpy 0.345415 Eh
Thermal correction to Gibbs Free Energy 0.271279 Eh
Sum of electronic and zero-point Energies -938.090072 Eh
Sum of electronic and thermal Energies -938.069674 Eh
Sum of electronic and thermal Enthalpies -938.068730 Eh
Sum of electronic and thermal Free Energies -938.142866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3659 2.4122 1.1491 3.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5113 -121.1227 -125.6901 1.4486 12.5686 2.9107

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