GENERAL INFO

Title: 000008544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.481996776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4468 -0.5984 -0.1172 0.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2547 -82.9165 -101.5100 -10.1801 -5.4442 4.4601

JOB |

Energies

Energy Value Units
SCF Done: -750.481983159 Eh
Zero-point correction 0.328265 Eh
Thermal correction to Energy 0.343085 Eh
Thermal correction to Enthalpy 0.344029 Eh
Thermal correction to Gibbs Free Energy 0.286248 Eh
Sum of electronic and zero-point Energies -750.153718 Eh
Sum of electronic and thermal Energies -750.138898 Eh
Sum of electronic and thermal Enthalpies -750.137954 Eh
Sum of electronic and thermal Free Energies -750.195736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0479 -0.6203 -0.0688 0.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4028 -82.6247 -101.6915 -10.4690 -5.2440 4.0720

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