GENERAL INFO

Title: 000234515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138130
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: -824.028444991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8243 0.3640 0.9709 2.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4605 -108.5968 -108.1609 -5.5037 -6.8696 5.9410

JOB |

Energies

Energy Value Units
SCF Done: -824.028525010 Eh
Zero-point correction 0.291664 Eh
Thermal correction to Energy 0.309045 Eh
Thermal correction to Enthalpy 0.309989 Eh
Thermal correction to Gibbs Free Energy 0.245223 Eh
Sum of electronic and zero-point Energies -823.736861 Eh
Sum of electronic and thermal Energies -823.719480 Eh
Sum of electronic and thermal Enthalpies -823.718536 Eh
Sum of electronic and thermal Free Energies -823.783302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8120 0.2401 -1.0301 2.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2551 -110.3644 -106.6064 4.5500 -7.5870 -5.4820

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