GENERAL INFO

Title: 000200753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 2
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: -765.147393158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0361 5.2745 -1.3899 5.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6441 -99.9237 -103.9612 -4.8623 1.3085 -2.2501

JOB |

Energies

Energy Value Units
SCF Done: -765.147375262 Eh
Zero-point correction 0.292918 Eh
Thermal correction to Energy 0.308285 Eh
Thermal correction to Enthalpy 0.309229 Eh
Thermal correction to Gibbs Free Energy 0.249500 Eh
Sum of electronic and zero-point Energies -764.854457 Eh
Sum of electronic and thermal Energies -764.839091 Eh
Sum of electronic and thermal Enthalpies -764.838147 Eh
Sum of electronic and thermal Free Energies -764.897875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0305 -5.4238 -0.6009 5.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8629 -99.6426 -104.4615 -5.4061 0.0798 1.8661

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