GENERAL INFO

Title: 000026274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -915.475470299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8635 1.4142 0.7047 1.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8817 -107.0286 -114.5147 -9.0640 -1.5889 2.8586

JOB |

Energies

Energy Value Units
SCF Done: -915.475459584 Eh
Zero-point correction 0.296680 Eh
Thermal correction to Energy 0.317106 Eh
Thermal correction to Enthalpy 0.318050 Eh
Thermal correction to Gibbs Free Energy 0.244612 Eh
Sum of electronic and zero-point Energies -915.178780 Eh
Sum of electronic and thermal Energies -915.158353 Eh
Sum of electronic and thermal Enthalpies -915.157409 Eh
Sum of electronic and thermal Free Energies -915.230847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9574 -1.5250 -0.0089 1.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7828 -105.2996 -115.5368 10.4593 0.0845 -0.0253

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