GENERAL INFO

Title: 000025817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17369
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: -940.792180135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2746 0.4709 2.9340 2.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3549 -121.3158 -125.7716 2.3652 -2.9412 6.8745

JOB |

Energies

Energy Value Units
SCF Done: -940.792042561 Eh
Zero-point correction 0.370494 Eh
Thermal correction to Energy 0.389587 Eh
Thermal correction to Enthalpy 0.390531 Eh
Thermal correction to Gibbs Free Energy 0.321796 Eh
Sum of electronic and zero-point Energies -940.421549 Eh
Sum of electronic and thermal Energies -940.402456 Eh
Sum of electronic and thermal Enthalpies -940.401512 Eh
Sum of electronic and thermal Free Energies -940.470247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3675 -0.3795 2.9369 2.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1614 -125.3185 -121.6677 2.9822 -2.4378 6.8426

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