GENERAL INFO

Title: 000113713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 2
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: -997.027398659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1261 -3.4264 -1.0713 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1428 -115.7602 -128.4204 -2.8512 6.4123 -3.4165

JOB |

Energies

Energy Value Units
SCF Done: -997.027372270 Eh
Zero-point correction 0.393671 Eh
Thermal correction to Energy 0.415447 Eh
Thermal correction to Enthalpy 0.416392 Eh
Thermal correction to Gibbs Free Energy 0.339036 Eh
Sum of electronic and zero-point Energies -996.633701 Eh
Sum of electronic and thermal Energies -996.611925 Eh
Sum of electronic and thermal Enthalpies -996.610981 Eh
Sum of electronic and thermal Free Energies -996.688336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2371 -3.4609 -0.9332 3.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1276 -116.8933 -127.9772 -4.0266 6.0489 -3.9275

Report data Creative Commons License
This HTML file Creative Commons License