GENERAL INFO

Title: 000046924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -994.064433832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3377 -1.3535 -0.2131 15.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
29.8292 -100.1335 -128.1771 32.8208 6.0043 2.0546

JOB |

Energies

Energy Value Units
SCF Done: -994.064429608 Eh
Zero-point correction 0.353096 Eh
Thermal correction to Energy 0.374537 Eh
Thermal correction to Enthalpy 0.375481 Eh
Thermal correction to Gibbs Free Energy 0.301188 Eh
Sum of electronic and zero-point Energies -993.711334 Eh
Sum of electronic and thermal Energies -993.689893 Eh
Sum of electronic and thermal Enthalpies -993.688949 Eh
Sum of electronic and thermal Free Energies -993.763241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9234 -1.1589 0.0232 14.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
26.0549 -98.7975 -128.4635 34.0889 0.0081 0.0258

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