GENERAL INFO

Title: 000156967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95284
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: -860.111814170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0636 1.4017 -0.4891 2.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9220 -118.8336 -105.5007 -7.9593 -5.0176 1.5473

JOB |

Energies

Energy Value Units
SCF Done: -860.111807252 Eh
Zero-point correction 0.279199 Eh
Thermal correction to Energy 0.298631 Eh
Thermal correction to Enthalpy 0.299575 Eh
Thermal correction to Gibbs Free Energy 0.228211 Eh
Sum of electronic and zero-point Energies -859.832609 Eh
Sum of electronic and thermal Energies -859.813176 Eh
Sum of electronic and thermal Enthalpies -859.812232 Eh
Sum of electronic and thermal Free Energies -859.883597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1037 -1.1721 0.8147 2.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2364 -116.7007 -107.8031 9.9410 1.0091 4.9172

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