GENERAL INFO

Title: 000201236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -767.289924244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7741 0.6509 0.9481 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5747 -93.5318 -112.2793 8.8710 -5.8801 -2.7645

JOB |

Energies

Energy Value Units
SCF Done: -767.289937101 Eh
Zero-point correction 0.321581 Eh
Thermal correction to Energy 0.338761 Eh
Thermal correction to Enthalpy 0.339706 Eh
Thermal correction to Gibbs Free Energy 0.277326 Eh
Sum of electronic and zero-point Energies -766.968356 Eh
Sum of electronic and thermal Energies -766.951176 Eh
Sum of electronic and thermal Enthalpies -766.950232 Eh
Sum of electronic and thermal Free Energies -767.012611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7542 0.7426 -0.9398 3.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5166 -94.2041 -112.2544 -9.3497 -5.9292 2.6398

Report data Creative Commons License
This HTML file Creative Commons License