GENERAL INFO

Title: 000097743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -860.178065278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5499 1.2728 -2.4046 3.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3233 -100.3635 -105.1356 -0.9255 -6.1155 3.5650

JOB |

Energies

Energy Value Units
SCF Done: -860.178022385 Eh
Zero-point correction 0.281089 Eh
Thermal correction to Energy 0.298971 Eh
Thermal correction to Enthalpy 0.299915 Eh
Thermal correction to Gibbs Free Energy 0.230910 Eh
Sum of electronic and zero-point Energies -859.896933 Eh
Sum of electronic and thermal Energies -859.879052 Eh
Sum of electronic and thermal Enthalpies -859.878108 Eh
Sum of electronic and thermal Free Energies -859.947113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5053 1.0988 2.5163 3.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4099 -99.9102 -105.9328 1.6799 -5.5392 -3.1478

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