GENERAL INFO

Title: 000282360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191324
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: -785.998439845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5585 0.6762 -0.3257 0.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2844 -98.5620 -101.6982 8.0534 -8.4860 -0.4605

JOB |

Energies

Energy Value Units
SCF Done: -785.998411169 Eh
Zero-point correction 0.288595 Eh
Thermal correction to Energy 0.304502 Eh
Thermal correction to Enthalpy 0.305447 Eh
Thermal correction to Gibbs Free Energy 0.244041 Eh
Sum of electronic and zero-point Energies -785.709816 Eh
Sum of electronic and thermal Energies -785.693909 Eh
Sum of electronic and thermal Enthalpies -785.692965 Eh
Sum of electronic and thermal Free Energies -785.754370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6982 -0.5070 -0.3615 0.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2238 -95.5218 -101.3391 6.0239 8.6904 2.8217

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