GENERAL INFO

Title: 000083875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 4
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: -935.054407303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9811 2.3538 1.8573 4.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6371 -131.5827 -114.6947 5.7266 -0.2004 3.6582

JOB |

Energies

Energy Value Units
SCF Done: -935.054389256 Eh
Zero-point correction 0.270753 Eh
Thermal correction to Energy 0.289505 Eh
Thermal correction to Enthalpy 0.290449 Eh
Thermal correction to Gibbs Free Energy 0.222504 Eh
Sum of electronic and zero-point Energies -934.783636 Eh
Sum of electronic and thermal Energies -934.764884 Eh
Sum of electronic and thermal Enthalpies -934.763940 Eh
Sum of electronic and thermal Free Energies -934.831886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0550 2.3657 1.6726 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1815 -130.3573 -115.2976 6.1577 -0.6800 4.8583

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