GENERAL INFO

Title: 000229388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.840243380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6585 1.3502 3.7908 4.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7083 -91.9146 -110.3265 1.5298 3.9493 -1.7148

JOB |

Energies

Energy Value Units
SCF Done: -710.840191961 Eh
Zero-point correction 0.281883 Eh
Thermal correction to Energy 0.297920 Eh
Thermal correction to Enthalpy 0.298864 Eh
Thermal correction to Gibbs Free Energy 0.237304 Eh
Sum of electronic and zero-point Energies -710.558309 Eh
Sum of electronic and thermal Energies -710.542272 Eh
Sum of electronic and thermal Enthalpies -710.541328 Eh
Sum of electronic and thermal Free Energies -710.602888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9612 1.9452 -3.4529 4.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4350 -93.1208 -109.8979 -1.1522 1.6026 5.0500

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