GENERAL INFO

Title: 000051931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -711.054126462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1025 -1.1956 1.1715 2.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9671 -92.4736 -94.3558 3.0854 -1.3519 3.9116

JOB |

Energies

Energy Value Units
SCF Done: -711.054099599 Eh
Zero-point correction 0.294774 Eh
Thermal correction to Energy 0.311469 Eh
Thermal correction to Enthalpy 0.312413 Eh
Thermal correction to Gibbs Free Energy 0.249464 Eh
Sum of electronic and zero-point Energies -710.759325 Eh
Sum of electronic and thermal Energies -710.742631 Eh
Sum of electronic and thermal Enthalpies -710.741686 Eh
Sum of electronic and thermal Free Energies -710.804636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0852 -0.9171 1.4138 2.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9653 -91.7482 -95.3491 2.8670 -1.7540 3.4278

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