GENERAL INFO

Title: 000110879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -881.686520547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9378 -2.0717 -1.9059 4.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4276 -120.6721 -117.1095 -6.8129 -7.8053 -4.9705

JOB |

Energies

Energy Value Units
SCF Done: -881.686524493 Eh
Zero-point correction 0.355864 Eh
Thermal correction to Energy 0.374455 Eh
Thermal correction to Enthalpy 0.375400 Eh
Thermal correction to Gibbs Free Energy 0.305795 Eh
Sum of electronic and zero-point Energies -881.330661 Eh
Sum of electronic and thermal Energies -881.312069 Eh
Sum of electronic and thermal Enthalpies -881.311125 Eh
Sum of electronic and thermal Free Energies -881.380730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9660 2.0342 1.9029 4.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9764 -120.5461 -117.5589 6.9436 8.4934 -5.1759

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