GENERAL INFO

Title: 000056319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36572
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: -765.153322342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6554 0.1557 2.6726 3.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5198 -114.6375 -97.4158 4.5788 5.9761 6.9772

JOB |

Energies

Energy Value Units
SCF Done: -765.153362152 Eh
Zero-point correction 0.288185 Eh
Thermal correction to Energy 0.306443 Eh
Thermal correction to Enthalpy 0.307387 Eh
Thermal correction to Gibbs Free Energy 0.240411 Eh
Sum of electronic and zero-point Energies -764.865178 Eh
Sum of electronic and thermal Energies -764.846919 Eh
Sum of electronic and thermal Enthalpies -764.845975 Eh
Sum of electronic and thermal Free Energies -764.912951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6176 -0.4670 -2.6593 3.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4767 -114.1259 -98.4721 -3.0024 -5.8086 7.7317

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