GENERAL INFO

Title: 000091295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -673.956396442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7889 2.3149 0.2986 2.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0548 -90.2884 -98.6115 1.0022 -1.6615 -4.5847

JOB |

Energies

Energy Value Units
SCF Done: -673.956421651 Eh
Zero-point correction 0.300878 Eh
Thermal correction to Energy 0.315043 Eh
Thermal correction to Enthalpy 0.315987 Eh
Thermal correction to Gibbs Free Energy 0.261870 Eh
Sum of electronic and zero-point Energies -673.655544 Eh
Sum of electronic and thermal Energies -673.641379 Eh
Sum of electronic and thermal Enthalpies -673.640434 Eh
Sum of electronic and thermal Free Energies -673.694552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7342 2.3640 0.2311 2.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1849 -90.8107 -98.4591 1.4798 -1.7763 -4.7302

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