GENERAL INFO

Title: 000276253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.756028560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1944 -4.2085 0.4165 4.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0006 -99.5938 -111.9442 -10.5219 1.4546 -1.4960

JOB |

Energies

Energy Value Units
SCF Done: -784.756051727 Eh
Zero-point correction 0.262222 Eh
Thermal correction to Energy 0.278550 Eh
Thermal correction to Enthalpy 0.279494 Eh
Thermal correction to Gibbs Free Energy 0.216760 Eh
Sum of electronic and zero-point Energies -784.493830 Eh
Sum of electronic and thermal Energies -784.477502 Eh
Sum of electronic and thermal Enthalpies -784.476558 Eh
Sum of electronic and thermal Free Energies -784.539291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1041 -4.2322 -0.0077 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5242 -100.2148 -112.1232 9.5132 0.0572 -0.0600

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