GENERAL INFO

Title: 000155723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -820.916123445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4327 -2.6391 -2.5790 4.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5386 -102.8038 -96.7442 -0.0277 -19.4092 -8.6738

JOB |

Energies

Energy Value Units
SCF Done: -820.916143718 Eh
Zero-point correction 0.253990 Eh
Thermal correction to Energy 0.271322 Eh
Thermal correction to Enthalpy 0.272266 Eh
Thermal correction to Gibbs Free Energy 0.204944 Eh
Sum of electronic and zero-point Energies -820.662154 Eh
Sum of electronic and thermal Energies -820.644822 Eh
Sum of electronic and thermal Enthalpies -820.643878 Eh
Sum of electronic and thermal Free Energies -820.711199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4375 2.7069 2.5031 4.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5136 -103.8006 -96.5387 0.8234 19.1017 -8.2313

Report data Creative Commons License
This HTML file Creative Commons License