GENERAL INFO

Title: 000113319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -633.896728555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 1.9595 -2.2567 2.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3314 -56.5786 -89.8852 -0.5811 12.8932 4.3086

JOB |

Energies

Energy Value Units
SCF Done: -633.896700969 Eh
Zero-point correction 0.262166 Eh
Thermal correction to Energy 0.276089 Eh
Thermal correction to Enthalpy 0.277033 Eh
Thermal correction to Gibbs Free Energy 0.220937 Eh
Sum of electronic and zero-point Energies -633.634534 Eh
Sum of electronic and thermal Energies -633.620612 Eh
Sum of electronic and thermal Enthalpies -633.619668 Eh
Sum of electronic and thermal Free Energies -633.675764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1387 2.0053 2.1994 3.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8971 -56.6217 -90.0238 1.1312 12.1586 -4.2180

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