GENERAL INFO

Title: 000232964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -823.981070453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5285 -0.1943 -1.5792 1.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8595 -109.2716 -103.7417 -8.5914 4.3262 7.0959

JOB |

Energies

Energy Value Units
SCF Done: -823.981044024 Eh
Zero-point correction 0.289298 Eh
Thermal correction to Energy 0.307383 Eh
Thermal correction to Enthalpy 0.308327 Eh
Thermal correction to Gibbs Free Energy 0.242211 Eh
Sum of electronic and zero-point Energies -823.691746 Eh
Sum of electronic and thermal Energies -823.673661 Eh
Sum of electronic and thermal Enthalpies -823.672717 Eh
Sum of electronic and thermal Free Energies -823.738833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5121 -1.3251 -0.8904 1.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3820 -98.9052 -114.4255 -2.2564 8.7221 1.7476

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