GENERAL INFO

Title: 000056589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36372
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: -859.901303858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3312 1.2320 -0.1994 1.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2754 -115.2505 -101.5923 -1.0800 8.7379 6.8252

JOB |

Energies

Energy Value Units
SCF Done: -859.901277525 Eh
Zero-point correction 0.268523 Eh
Thermal correction to Energy 0.284958 Eh
Thermal correction to Enthalpy 0.285902 Eh
Thermal correction to Gibbs Free Energy 0.224244 Eh
Sum of electronic and zero-point Energies -859.632754 Eh
Sum of electronic and thermal Energies -859.616320 Eh
Sum of electronic and thermal Enthalpies -859.615376 Eh
Sum of electronic and thermal Free Energies -859.677033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2958 -1.2444 -0.1774 1.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2589 -115.4700 -101.4339 -1.4606 -8.9401 -6.3478

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