GENERAL INFO

Title: 000129232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67295
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: -899.107743812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8724 -2.2457 -1.6399 3.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8805 -112.2222 -118.1940 -10.4542 2.3352 -1.7636

JOB |

Energies

Energy Value Units
SCF Done: -899.107726077 Eh
Zero-point correction 0.293064 Eh
Thermal correction to Energy 0.311533 Eh
Thermal correction to Enthalpy 0.312478 Eh
Thermal correction to Gibbs Free Energy 0.243735 Eh
Sum of electronic and zero-point Energies -898.814662 Eh
Sum of electronic and thermal Energies -898.796193 Eh
Sum of electronic and thermal Enthalpies -898.795249 Eh
Sum of electronic and thermal Free Energies -898.863991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8389 -2.8024 -0.0552 3.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7858 -115.5255 -114.5951 -7.2053 7.8186 -3.5038

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