GENERAL INFO

Title: 000271094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O3
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: -993.657237139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7916 1.3199 0.3838 3.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1033 -131.6756 -127.0676 -3.8097 -1.1605 4.5121

JOB |

Energies

Energy Value Units
SCF Done: -993.657246107 Eh
Zero-point correction 0.337530 Eh
Thermal correction to Energy 0.359972 Eh
Thermal correction to Enthalpy 0.360916 Eh
Thermal correction to Gibbs Free Energy 0.284835 Eh
Sum of electronic and zero-point Energies -993.319716 Eh
Sum of electronic and thermal Energies -993.297274 Eh
Sum of electronic and thermal Enthalpies -993.296330 Eh
Sum of electronic and thermal Free Energies -993.372411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8316 -1.2463 0.3324 3.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4449 -132.7300 -126.7113 -3.0475 0.2729 -3.8843

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