GENERAL INFO

Title: 000059289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37803
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: -767.300183228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0677 -0.4417 0.6121 1.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8715 -98.5726 -110.3431 3.6779 -1.3845 -1.2045

JOB |

Energies

Energy Value Units
SCF Done: -767.300163739 Eh
Zero-point correction 0.321670 Eh
Thermal correction to Energy 0.339019 Eh
Thermal correction to Enthalpy 0.339964 Eh
Thermal correction to Gibbs Free Energy 0.275934 Eh
Sum of electronic and zero-point Energies -766.978494 Eh
Sum of electronic and thermal Energies -766.961144 Eh
Sum of electronic and thermal Enthalpies -766.960200 Eh
Sum of electronic and thermal Free Energies -767.024229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9570 -0.7129 -0.5340 1.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7272 -99.8019 -110.3508 -2.3095 -1.7802 -0.0217

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