GENERAL INFO

Title: 000003308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2027
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: -939.638319432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8013 -2.4654 -0.3628 2.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8832 -112.5236 -132.0852 2.5681 4.5713 -2.1314

JOB |

Energies

Energy Value Units
SCF Done: -939.638347919 Eh
Zero-point correction 0.346413 Eh
Thermal correction to Energy 0.366849 Eh
Thermal correction to Enthalpy 0.367793 Eh
Thermal correction to Gibbs Free Energy 0.296857 Eh
Sum of electronic and zero-point Energies -939.291935 Eh
Sum of electronic and thermal Energies -939.271499 Eh
Sum of electronic and thermal Enthalpies -939.270555 Eh
Sum of electronic and thermal Free Energies -939.341491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9113 -2.4527 -0.0681 2.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1112 -113.7243 -130.7189 -2.7250 4.3896 5.0130

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