GENERAL INFO

Title: 000047809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -901.538739880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8985 1.2096 1.0411 1.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5186 -116.7904 -121.3808 -4.8305 -3.1942 0.1144

JOB |

Energies

Energy Value Units
SCF Done: -901.538710702 Eh
Zero-point correction 0.338010 Eh
Thermal correction to Energy 0.358974 Eh
Thermal correction to Enthalpy 0.359918 Eh
Thermal correction to Gibbs Free Energy 0.284752 Eh
Sum of electronic and zero-point Energies -901.200701 Eh
Sum of electronic and thermal Energies -901.179736 Eh
Sum of electronic and thermal Enthalpies -901.178792 Eh
Sum of electronic and thermal Free Energies -901.253959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8786 -1.3711 -0.8380 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8901 -117.1396 -121.2700 4.2917 2.7219 -0.5863

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