GENERAL INFO

Title: 000070172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47318
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: -673.943616027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4311 2.8072 -0.1168 2.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3342 -97.9143 -99.5094 4.8099 2.2517 -0.6103

JOB |

Energies

Energy Value Units
SCF Done: -673.943611784 Eh
Zero-point correction 0.299803 Eh
Thermal correction to Energy 0.314751 Eh
Thermal correction to Enthalpy 0.315695 Eh
Thermal correction to Gibbs Free Energy 0.256159 Eh
Sum of electronic and zero-point Energies -673.643809 Eh
Sum of electronic and thermal Energies -673.628861 Eh
Sum of electronic and thermal Enthalpies -673.627917 Eh
Sum of electronic and thermal Free Energies -673.687453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4058 2.8095 -0.1470 2.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1999 -97.8678 -99.5569 5.5119 1.9250 -0.6623

Report data Creative Commons License
This HTML file Creative Commons License