GENERAL INFO

Title: 000055481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -768.463296160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5721 -3.5311 -2.0030 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9773 -109.0853 -104.8197 0.6022 -2.2330 -0.0687

JOB |

Energies

Energy Value Units
SCF Done: -768.463266058 Eh
Zero-point correction 0.341930 Eh
Thermal correction to Energy 0.360997 Eh
Thermal correction to Enthalpy 0.361942 Eh
Thermal correction to Gibbs Free Energy 0.292712 Eh
Sum of electronic and zero-point Energies -768.121336 Eh
Sum of electronic and thermal Energies -768.102269 Eh
Sum of electronic and thermal Enthalpies -768.101324 Eh
Sum of electronic and thermal Free Energies -768.170554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6194 -3.3703 2.2515 4.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2188 -108.9308 -105.1219 -1.4192 -1.7912 0.5903

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