GENERAL INFO

Title: 000022243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -671.558268126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0874 0.7730 -0.0908 1.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5254 -89.5560 -89.7986 -0.6663 1.9767 -0.6265

JOB |

Energies

Energy Value Units
SCF Done: -671.558280421 Eh
Zero-point correction 0.254496 Eh
Thermal correction to Energy 0.268766 Eh
Thermal correction to Enthalpy 0.269710 Eh
Thermal correction to Gibbs Free Energy 0.212228 Eh
Sum of electronic and zero-point Energies -671.303784 Eh
Sum of electronic and thermal Energies -671.289515 Eh
Sum of electronic and thermal Enthalpies -671.288570 Eh
Sum of electronic and thermal Free Energies -671.346053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1059 -0.7481 0.0702 1.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6316 -89.3965 -89.7339 0.5704 -1.9543 -0.6944

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