GENERAL INFO

Title: 000056183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 5
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: -1011.42030172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0859 -1.2643 -1.8185 3.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5555 -118.4002 -114.2362 -0.0157 3.7121 4.0707

JOB |

Energies

Energy Value Units
SCF Done: -1011.42031310 Eh
Zero-point correction 0.296178 Eh
Thermal correction to Energy 0.317169 Eh
Thermal correction to Enthalpy 0.318113 Eh
Thermal correction to Gibbs Free Energy 0.244776 Eh
Sum of electronic and zero-point Energies -1011.124135 Eh
Sum of electronic and thermal Energies -1011.103144 Eh
Sum of electronic and thermal Enthalpies -1011.102200 Eh
Sum of electronic and thermal Free Energies -1011.175537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4840 -0.8559 -1.5342 3.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7174 -119.8368 -115.8268 7.2606 8.0276 2.4447

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