GENERAL INFO

Title: 000174555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 2
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: -784.728026376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7127 3.5960 -1.4529 3.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3224 -101.6209 -108.9744 13.1825 -5.1613 -2.7075

JOB |

Energies

Energy Value Units
SCF Done: -784.728018304 Eh
Zero-point correction 0.261505 Eh
Thermal correction to Energy 0.278195 Eh
Thermal correction to Enthalpy 0.279139 Eh
Thermal correction to Gibbs Free Energy 0.216130 Eh
Sum of electronic and zero-point Energies -784.466513 Eh
Sum of electronic and thermal Energies -784.449824 Eh
Sum of electronic and thermal Enthalpies -784.448880 Eh
Sum of electronic and thermal Free Energies -784.511888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6659 3.7078 1.1656 3.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9416 -100.9896 -109.3939 -12.9523 -3.8279 2.0708

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