GENERAL INFO

Title: 000152285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98849
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: -1014.76333620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8188 1.5028 3.3748 4.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0951 -112.0376 -123.7005 8.7492 -0.1797 6.1832

JOB |

Energies

Energy Value Units
SCF Done: -1014.76330948 Eh
Zero-point correction 0.350422 Eh
Thermal correction to Energy 0.371956 Eh
Thermal correction to Enthalpy 0.372900 Eh
Thermal correction to Gibbs Free Energy 0.298565 Eh
Sum of electronic and zero-point Energies -1014.412887 Eh
Sum of electronic and thermal Energies -1014.391354 Eh
Sum of electronic and thermal Enthalpies -1014.390410 Eh
Sum of electronic and thermal Free Energies -1014.464745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8668 1.3483 3.4131 4.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4380 -114.6205 -123.9328 12.1844 -0.3852 6.1275

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