GENERAL INFO

Title: 000162146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100341
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: -767.311276041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1724 4.2018 0.3553 4.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6854 -114.0560 -108.1082 -6.7438 3.3399 8.2618

JOB |

Energies

Energy Value Units
SCF Done: -767.311241576 Eh
Zero-point correction 0.324777 Eh
Thermal correction to Energy 0.340345 Eh
Thermal correction to Enthalpy 0.341289 Eh
Thermal correction to Gibbs Free Energy 0.280671 Eh
Sum of electronic and zero-point Energies -766.986464 Eh
Sum of electronic and thermal Energies -766.970897 Eh
Sum of electronic and thermal Enthalpies -766.969953 Eh
Sum of electronic and thermal Free Energies -767.030571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 -4.2184 0.0779 4.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3899 -113.4390 -109.2463 -5.5733 -3.5704 -8.5347

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