GENERAL INFO

Title: 000091379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -788.098536477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.9712 -2.4433 2.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9784 -107.1877 -108.5782 -2.2023 -0.2690 0.2822

JOB |

Energies

Energy Value Units
SCF Done: -788.098524246 Eh
Zero-point correction 0.314496 Eh
Thermal correction to Energy 0.332519 Eh
Thermal correction to Enthalpy 0.333463 Eh
Thermal correction to Gibbs Free Energy 0.265875 Eh
Sum of electronic and zero-point Energies -787.784028 Eh
Sum of electronic and thermal Energies -787.766006 Eh
Sum of electronic and thermal Enthalpies -787.765061 Eh
Sum of electronic and thermal Free Energies -787.832649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0802 -0.8627 2.4816 2.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4435 -107.5485 -108.7043 1.4861 -0.5910 -0.5923

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