GENERAL INFO

Title: 000045544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31728
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: -711.002809550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3891 0.5215 -0.9865 1.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8966 -90.6574 -98.2345 4.1651 -0.6705 1.7450

JOB |

Energies

Energy Value Units
SCF Done: -711.002810366 Eh
Zero-point correction 0.295249 Eh
Thermal correction to Energy 0.311910 Eh
Thermal correction to Enthalpy 0.312854 Eh
Thermal correction to Gibbs Free Energy 0.251129 Eh
Sum of electronic and zero-point Energies -710.707562 Eh
Sum of electronic and thermal Energies -710.690901 Eh
Sum of electronic and thermal Enthalpies -710.689956 Eh
Sum of electronic and thermal Free Energies -710.751681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3740 0.6037 0.9446 1.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4558 -91.4506 -97.9808 -3.8978 -0.5582 -2.2167

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