GENERAL INFO

Title: 000032020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19859
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: -934.975271948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5599 -8.2826 -0.9399 9.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9348 -118.0120 -116.2132 -4.9606 -6.1634 -3.6103

JOB |

Energies

Energy Value Units
SCF Done: -934.975255843 Eh
Zero-point correction 0.267882 Eh
Thermal correction to Energy 0.287417 Eh
Thermal correction to Enthalpy 0.288361 Eh
Thermal correction to Gibbs Free Energy 0.217025 Eh
Sum of electronic and zero-point Energies -934.707374 Eh
Sum of electronic and thermal Energies -934.687839 Eh
Sum of electronic and thermal Enthalpies -934.686895 Eh
Sum of electronic and thermal Free Energies -934.758231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6886 -8.2395 0.8103 9.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6301 -119.7724 -114.9590 -5.7285 -5.1852 -2.7437

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