GENERAL INFO

Title: 000282597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3
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: -859.948242178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5447 4.4329 0.4875 4.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3570 -126.2928 -112.3000 -0.0897 -0.1943 -1.5981

JOB |

Energies

Energy Value Units
SCF Done: -859.948314757 Eh
Zero-point correction 0.267558 Eh
Thermal correction to Energy 0.285207 Eh
Thermal correction to Enthalpy 0.286151 Eh
Thermal correction to Gibbs Free Energy 0.219901 Eh
Sum of electronic and zero-point Energies -859.680757 Eh
Sum of electronic and thermal Energies -859.663108 Eh
Sum of electronic and thermal Enthalpies -859.662164 Eh
Sum of electronic and thermal Free Energies -859.728414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5104 -4.4635 0.0289 4.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0994 -126.1723 -112.1213 -1.5887 0.1983 -0.0177

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