GENERAL INFO

Title: 000059066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 1
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: -789.313987237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6875 1.3259 0.9581 2.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2803 -111.8557 -112.5711 6.5023 4.4548 1.2077

JOB |

Energies

Energy Value Units
SCF Done: -789.313917162 Eh
Zero-point correction 0.337423 Eh
Thermal correction to Energy 0.355592 Eh
Thermal correction to Enthalpy 0.356536 Eh
Thermal correction to Gibbs Free Energy 0.288117 Eh
Sum of electronic and zero-point Energies -788.976494 Eh
Sum of electronic and thermal Energies -788.958325 Eh
Sum of electronic and thermal Enthalpies -788.957381 Eh
Sum of electronic and thermal Free Energies -789.025800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6902 -1.6319 0.0613 2.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4642 -111.0415 -113.4624 -7.6892 0.6661 -0.1106

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