GENERAL INFO

Title: 000053417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -1067.80971169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5248 -2.6285 -0.1485 3.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4798 -120.9236 -138.0221 5.5546 -3.5677 8.3893

JOB |

Energies

Energy Value Units
SCF Done: -1067.80968126 Eh
Zero-point correction 0.333405 Eh
Thermal correction to Energy 0.357532 Eh
Thermal correction to Enthalpy 0.358476 Eh
Thermal correction to Gibbs Free Energy 0.277135 Eh
Sum of electronic and zero-point Energies -1067.476276 Eh
Sum of electronic and thermal Energies -1067.452149 Eh
Sum of electronic and thermal Enthalpies -1067.451205 Eh
Sum of electronic and thermal Free Energies -1067.532546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1001 -2.1693 0.3726 3.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0257 -118.2535 -136.3695 -10.2191 -5.6435 -9.0029

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