GENERAL INFO

Title: 000194756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -938.400814689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7261 0.4734 -0.0602 1.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1147 -96.8140 -125.9255 -5.6202 4.1439 -0.0369

JOB |

Energies

Energy Value Units
SCF Done: -938.400811087 Eh
Zero-point correction 0.321400 Eh
Thermal correction to Energy 0.342600 Eh
Thermal correction to Enthalpy 0.343544 Eh
Thermal correction to Gibbs Free Energy 0.272081 Eh
Sum of electronic and zero-point Energies -938.079411 Eh
Sum of electronic and thermal Energies -938.058211 Eh
Sum of electronic and thermal Enthalpies -938.057267 Eh
Sum of electronic and thermal Free Energies -938.128730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7362 0.4324 -0.0787 1.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1490 -97.0369 -125.8354 -6.3792 4.1565 -0.0119

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