GENERAL INFO

Title: 000054591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34700
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: -673.968176637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0076 -0.8110 0.7407 4.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8630 -96.3969 -88.8990 -2.7607 3.3258 -4.3480

JOB |

Energies

Energy Value Units
SCF Done: -673.968095143 Eh
Zero-point correction 0.298944 Eh
Thermal correction to Energy 0.314564 Eh
Thermal correction to Enthalpy 0.315508 Eh
Thermal correction to Gibbs Free Energy 0.254184 Eh
Sum of electronic and zero-point Energies -673.669151 Eh
Sum of electronic and thermal Energies -673.653532 Eh
Sum of electronic and thermal Enthalpies -673.652587 Eh
Sum of electronic and thermal Free Energies -673.713911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0163 0.8445 0.6483 4.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9206 -95.4546 -89.8186 -2.8248 -2.8505 5.0175

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