GENERAL INFO

Title: 000208997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123138
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: -788.105839556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0763 -3.2818 0.0549 3.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5099 -124.7103 -109.0314 5.0912 -5.2933 7.3557

JOB |

Energies

Energy Value Units
SCF Done: -788.105747335 Eh
Zero-point correction 0.313886 Eh
Thermal correction to Energy 0.332280 Eh
Thermal correction to Enthalpy 0.333224 Eh
Thermal correction to Gibbs Free Energy 0.263072 Eh
Sum of electronic and zero-point Energies -787.791862 Eh
Sum of electronic and thermal Energies -787.773467 Eh
Sum of electronic and thermal Enthalpies -787.772523 Eh
Sum of electronic and thermal Free Energies -787.842676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4201 -3.1303 0.3374 3.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6706 -123.2533 -110.8088 1.5451 -4.4662 9.2510

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