GENERAL INFO

Title: 000065829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -940.825738255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8725 -2.8918 0.9568 3.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1587 -130.4943 -127.7971 -1.5966 10.8818 -0.2786

JOB |

Energies

Energy Value Units
SCF Done: -940.825669760 Eh
Zero-point correction 0.369238 Eh
Thermal correction to Energy 0.389618 Eh
Thermal correction to Enthalpy 0.390562 Eh
Thermal correction to Gibbs Free Energy 0.316671 Eh
Sum of electronic and zero-point Energies -940.456432 Eh
Sum of electronic and thermal Energies -940.436052 Eh
Sum of electronic and thermal Enthalpies -940.435108 Eh
Sum of electronic and thermal Free Energies -940.508999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9544 -2.9676 0.5663 3.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4385 -131.1458 -127.5154 -2.0408 10.9609 -0.4501

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