GENERAL INFO

Title: 000050179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -939.582320832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5267 -3.4784 -1.4117 4.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3183 -105.8615 -125.3938 1.1368 7.1035 0.2217

JOB |

Energies

Energy Value Units
SCF Done: -939.582255894 Eh
Zero-point correction 0.345061 Eh
Thermal correction to Energy 0.365547 Eh
Thermal correction to Enthalpy 0.366491 Eh
Thermal correction to Gibbs Free Energy 0.293799 Eh
Sum of electronic and zero-point Energies -939.237195 Eh
Sum of electronic and thermal Energies -939.216709 Eh
Sum of electronic and thermal Enthalpies -939.215765 Eh
Sum of electronic and thermal Free Energies -939.288457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1288 -3.5887 -1.7496 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6635 -106.1719 -126.6918 3.3280 8.3498 0.2467

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