GENERAL INFO

Title: 000271806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.880046145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4114 6.2438 -0.4491 7.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2744 -106.2510 -108.6415 -8.5797 8.0073 7.0346

JOB |

Energies

Energy Value Units
SCF Done: -748.880051775 Eh
Zero-point correction 0.288442 Eh
Thermal correction to Energy 0.304176 Eh
Thermal correction to Enthalpy 0.305120 Eh
Thermal correction to Gibbs Free Energy 0.245978 Eh
Sum of electronic and zero-point Energies -748.591610 Eh
Sum of electronic and thermal Energies -748.575876 Eh
Sum of electronic and thermal Enthalpies -748.574932 Eh
Sum of electronic and thermal Free Energies -748.634073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6826 -6.5843 0.5343 7.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8419 -108.5842 -109.7264 6.6717 -5.8409 9.7228

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