GENERAL INFO

Title: 000052371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33972
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: -673.869000501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3564 -0.4145 -0.3151 0.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9115 -90.5459 -96.5270 -0.4314 0.0478 -1.6981

JOB |

Energies

Energy Value Units
SCF Done: -673.868997318 Eh
Zero-point correction 0.295693 Eh
Thermal correction to Energy 0.312261 Eh
Thermal correction to Enthalpy 0.313205 Eh
Thermal correction to Gibbs Free Energy 0.249384 Eh
Sum of electronic and zero-point Energies -673.573304 Eh
Sum of electronic and thermal Energies -673.556737 Eh
Sum of electronic and thermal Enthalpies -673.555792 Eh
Sum of electronic and thermal Free Energies -673.619613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3587 -0.3748 0.3591 0.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1372 -90.2110 -96.8161 0.4729 -0.0584 1.0827

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