GENERAL INFO

Title: 000156876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95330
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: -859.926285264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2925 -0.0743 0.0825 1.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1883 -119.8965 -111.7588 -4.3363 0.2124 -5.5070

JOB |

Energies

Energy Value Units
SCF Done: -859.926281593 Eh
Zero-point correction 0.268594 Eh
Thermal correction to Energy 0.285251 Eh
Thermal correction to Enthalpy 0.286195 Eh
Thermal correction to Gibbs Free Energy 0.223812 Eh
Sum of electronic and zero-point Energies -859.657687 Eh
Sum of electronic and thermal Energies -859.641030 Eh
Sum of electronic and thermal Enthalpies -859.640086 Eh
Sum of electronic and thermal Free Energies -859.702470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2930 0.0683 -0.0786 1.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2402 -119.6386 -111.9610 4.6042 -0.1785 -5.6626

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