GENERAL INFO

Title: 000220148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2
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: -822.846267449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 7.2634 0.6555 7.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0568 -134.5795 -98.0722 0.0013 0.1587 -7.3932

JOB |

Energies

Energy Value Units
SCF Done: -822.846228949 Eh
Zero-point correction 0.269253 Eh
Thermal correction to Energy 0.285271 Eh
Thermal correction to Enthalpy 0.286215 Eh
Thermal correction to Gibbs Free Energy 0.222821 Eh
Sum of electronic and zero-point Energies -822.576976 Eh
Sum of electronic and thermal Energies -822.560958 Eh
Sum of electronic and thermal Enthalpies -822.560014 Eh
Sum of electronic and thermal Free Energies -822.623408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0183 0.0538 -1.9794 7.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2327 -113.0577 -98.3830 -0.1569 7.1934 -0.1995

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