GENERAL INFO

Title: 000153311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98310
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: -1014.68944759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3594 1.9024 2.3584 3.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1143 -131.2972 -120.5523 -5.9972 1.8265 -6.1374

JOB |

Energies

Energy Value Units
SCF Done: -1014.68928134 Eh
Zero-point correction 0.351062 Eh
Thermal correction to Energy 0.371390 Eh
Thermal correction to Enthalpy 0.372334 Eh
Thermal correction to Gibbs Free Energy 0.298914 Eh
Sum of electronic and zero-point Energies -1014.338219 Eh
Sum of electronic and thermal Energies -1014.317891 Eh
Sum of electronic and thermal Enthalpies -1014.316947 Eh
Sum of electronic and thermal Free Energies -1014.390368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5844 -0.7827 -2.8124 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9386 -128.6180 -125.2379 6.8688 -0.8156 -8.4110

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