GENERAL INFO

Title: 000089372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 3
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: -859.942178795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0185 -0.2733 1.0969 3.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5723 -124.9591 -105.0537 0.6202 -5.8508 1.9991

JOB |

Energies

Energy Value Units
SCF Done: -859.942162181 Eh
Zero-point correction 0.270366 Eh
Thermal correction to Energy 0.285756 Eh
Thermal correction to Enthalpy 0.286701 Eh
Thermal correction to Gibbs Free Energy 0.227231 Eh
Sum of electronic and zero-point Energies -859.671796 Eh
Sum of electronic and thermal Energies -859.656406 Eh
Sum of electronic and thermal Enthalpies -859.655462 Eh
Sum of electronic and thermal Free Energies -859.714932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0190 0.4213 1.0461 3.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0400 -115.6226 -114.3463 -2.6884 -5.2483 10.1043

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