GENERAL INFO

Title: 000043240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -899.170454062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2955 1.0689 2.5190 3.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7461 -97.2111 -123.7028 -20.8363 -3.9428 7.5475

JOB |

Energies

Energy Value Units
SCF Done: -899.170429120 Eh
Zero-point correction 0.294148 Eh
Thermal correction to Energy 0.312524 Eh
Thermal correction to Enthalpy 0.313468 Eh
Thermal correction to Gibbs Free Energy 0.245561 Eh
Sum of electronic and zero-point Energies -898.876281 Eh
Sum of electronic and thermal Energies -898.857905 Eh
Sum of electronic and thermal Enthalpies -898.856961 Eh
Sum of electronic and thermal Free Energies -898.924868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2373 1.2455 -2.4669 3.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2979 -98.8973 -124.2275 21.6294 -3.3210 -6.3757

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