GENERAL INFO

Title: 000168572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103089
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: -939.547846807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6774 -1.8378 -2.2259 3.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0681 -128.3781 -120.7900 6.0873 -0.6513 -4.4169

JOB |

Energies

Energy Value Units
SCF Done: -939.547922777 Eh
Zero-point correction 0.350369 Eh
Thermal correction to Energy 0.367888 Eh
Thermal correction to Enthalpy 0.368832 Eh
Thermal correction to Gibbs Free Energy 0.307456 Eh
Sum of electronic and zero-point Energies -939.197554 Eh
Sum of electronic and thermal Energies -939.180035 Eh
Sum of electronic and thermal Enthalpies -939.179090 Eh
Sum of electronic and thermal Free Energies -939.240467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6092 -2.0994 2.0698 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1867 -126.1181 -121.3310 -4.9052 1.1459 5.1859

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