GENERAL INFO

Title: 000047773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 4
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: -1014.75229331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5780 1.5014 0.2947 1.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6093 -120.2955 -131.3861 14.8889 2.7031 4.0854

JOB |

Energies

Energy Value Units
SCF Done: -1014.75224479 Eh
Zero-point correction 0.350671 Eh
Thermal correction to Energy 0.370771 Eh
Thermal correction to Enthalpy 0.371715 Eh
Thermal correction to Gibbs Free Energy 0.300652 Eh
Sum of electronic and zero-point Energies -1014.401574 Eh
Sum of electronic and thermal Energies -1014.381474 Eh
Sum of electronic and thermal Enthalpies -1014.380529 Eh
Sum of electronic and thermal Free Energies -1014.451593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6676 1.4519 0.3478 1.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7472 -122.5475 -131.1314 14.6583 3.4393 4.1211

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