GENERAL INFO

Title: 000004253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1447
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: -938.371424195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6481 1.2030 1.8765 3.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3907 -124.1636 -118.3475 -9.3189 1.1125 5.5991

JOB |

Energies

Energy Value Units
SCF Done: -938.371329809 Eh
Zero-point correction 0.326336 Eh
Thermal correction to Energy 0.343766 Eh
Thermal correction to Enthalpy 0.344710 Eh
Thermal correction to Gibbs Free Energy 0.282900 Eh
Sum of electronic and zero-point Energies -938.044994 Eh
Sum of electronic and thermal Energies -938.027564 Eh
Sum of electronic and thermal Enthalpies -938.026620 Eh
Sum of electronic and thermal Free Energies -938.088429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6879 0.7428 2.0517 3.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5858 -123.1388 -117.3300 -9.6184 0.5364 4.6652

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