GENERAL INFO

Title: 000057082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36118
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: -940.768322843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8900 2.5182 1.2242 2.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6535 -132.7359 -122.6177 6.5153 6.9691 -4.9422

JOB |

Energies

Energy Value Units
SCF Done: -940.768205750 Eh
Zero-point correction 0.370583 Eh
Thermal correction to Energy 0.389425 Eh
Thermal correction to Enthalpy 0.390369 Eh
Thermal correction to Gibbs Free Energy 0.323517 Eh
Sum of electronic and zero-point Energies -940.397622 Eh
Sum of electronic and thermal Energies -940.378781 Eh
Sum of electronic and thermal Enthalpies -940.377836 Eh
Sum of electronic and thermal Free Energies -940.444689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8805 2.2523 1.6693 2.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5813 -130.6418 -124.7449 5.3768 8.3011 -6.4686

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