GENERAL INFO

Title: 000102544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81956
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: -935.053221454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1454 0.6447 0.8472 1.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0920 -104.4684 -119.9408 19.5960 1.0065 4.0445

JOB |

Energies

Energy Value Units
SCF Done: -935.053224942 Eh
Zero-point correction 0.270208 Eh
Thermal correction to Energy 0.289161 Eh
Thermal correction to Enthalpy 0.290105 Eh
Thermal correction to Gibbs Free Energy 0.219595 Eh
Sum of electronic and zero-point Energies -934.783017 Eh
Sum of electronic and thermal Energies -934.764064 Eh
Sum of electronic and thermal Enthalpies -934.763120 Eh
Sum of electronic and thermal Free Energies -934.833630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1408 0.7047 -0.8046 1.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9345 -105.7307 -120.1723 -19.9760 0.9055 -4.0155

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