GENERAL INFO

Title: 000273805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170325
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: -748.877293007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0900 0.3431 0.0179 1.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4744 -104.1959 -106.4925 -8.8062 -5.6738 5.0541

JOB |

Energies

Energy Value Units
SCF Done: -748.877300934 Eh
Zero-point correction 0.288977 Eh
Thermal correction to Energy 0.304702 Eh
Thermal correction to Enthalpy 0.305646 Eh
Thermal correction to Gibbs Free Energy 0.245025 Eh
Sum of electronic and zero-point Energies -748.588324 Eh
Sum of electronic and thermal Energies -748.572599 Eh
Sum of electronic and thermal Enthalpies -748.571655 Eh
Sum of electronic and thermal Free Energies -748.632276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1144 -0.1340 0.2091 1.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5133 -96.9927 -110.5176 12.0573 -0.1158 0.7142

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