GENERAL INFO

Title: 000103941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -858.957555149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2813 -2.1315 -0.0180 2.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2389 -98.6516 -107.4453 0.3933 9.9948 -1.5314

JOB |

Energies

Energy Value Units
SCF Done: -858.957547896 Eh
Zero-point correction 0.258597 Eh
Thermal correction to Energy 0.276675 Eh
Thermal correction to Enthalpy 0.277619 Eh
Thermal correction to Gibbs Free Energy 0.207896 Eh
Sum of electronic and zero-point Energies -858.698951 Eh
Sum of electronic and thermal Energies -858.680873 Eh
Sum of electronic and thermal Enthalpies -858.679929 Eh
Sum of electronic and thermal Free Energies -858.749652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2393 2.1365 0.0368 2.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0679 -98.5926 -107.5731 -0.1702 -9.9469 -1.6650

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