GENERAL INFO

Title: 000025407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17556
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: -788.118597697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5211 -1.4415 0.6696 2.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7936 -98.9676 -115.8002 2.5562 -2.6822 -3.3391

JOB |

Energies

Energy Value Units
SCF Done: -788.118602708 Eh
Zero-point correction 0.317264 Eh
Thermal correction to Energy 0.334194 Eh
Thermal correction to Enthalpy 0.335138 Eh
Thermal correction to Gibbs Free Energy 0.270336 Eh
Sum of electronic and zero-point Energies -787.801339 Eh
Sum of electronic and thermal Energies -787.784408 Eh
Sum of electronic and thermal Enthalpies -787.783464 Eh
Sum of electronic and thermal Free Energies -787.848267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5205 1.4757 -0.5938 2.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8977 -98.8488 -116.1056 -2.5092 2.5379 -2.3342

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