GENERAL INFO

Title: 000245809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152150
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: -748.876184382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4151 -2.4797 -0.7449 7.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2526 -97.1819 -111.8665 -15.4665 -4.3110 -0.8811

JOB |

Energies

Energy Value Units
SCF Done: -748.876180057 Eh
Zero-point correction 0.286131 Eh
Thermal correction to Energy 0.303428 Eh
Thermal correction to Enthalpy 0.304372 Eh
Thermal correction to Gibbs Free Energy 0.240106 Eh
Sum of electronic and zero-point Energies -748.590049 Eh
Sum of electronic and thermal Energies -748.572752 Eh
Sum of electronic and thermal Enthalpies -748.571808 Eh
Sum of electronic and thermal Free Energies -748.636074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3977 2.5570 0.6551 7.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2260 -97.5961 -111.7684 15.9240 3.9379 -1.2092

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