GENERAL INFO

Title: 000003449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1951
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: -939.540409795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2674 -3.7781 -0.8025 4.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6315 -120.7626 -127.2183 5.2728 7.4716 8.0837

JOB |

Energies

Energy Value Units
SCF Done: -939.540406096 Eh
Zero-point correction 0.346844 Eh
Thermal correction to Energy 0.366200 Eh
Thermal correction to Enthalpy 0.367144 Eh
Thermal correction to Gibbs Free Energy 0.299711 Eh
Sum of electronic and zero-point Energies -939.193562 Eh
Sum of electronic and thermal Energies -939.174206 Eh
Sum of electronic and thermal Enthalpies -939.173262 Eh
Sum of electronic and thermal Free Energies -939.240695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1873 -3.8166 -0.7398 4.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5764 -120.7279 -127.1593 5.0251 7.7110 8.1524

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