GENERAL INFO

Title: 000206069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.985424648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9968 1.0117 -0.1892 2.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3499 -93.8710 -106.3587 3.9859 -2.3338 4.5541

JOB |

Energies

Energy Value Units
SCF Done: -785.985463209 Eh
Zero-point correction 0.283842 Eh
Thermal correction to Energy 0.302055 Eh
Thermal correction to Enthalpy 0.303000 Eh
Thermal correction to Gibbs Free Energy 0.235559 Eh
Sum of electronic and zero-point Energies -785.701621 Eh
Sum of electronic and thermal Energies -785.683408 Eh
Sum of electronic and thermal Enthalpies -785.682464 Eh
Sum of electronic and thermal Free Energies -785.749905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9384 1.0646 -0.3943 2.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4823 -92.7006 -107.1943 3.1269 -2.9589 2.5300

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