GENERAL INFO

Title: 000159073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96668
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: -820.856045981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9496 0.0933 -0.8747 6.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5016 -111.2619 -108.0452 5.2263 -4.6516 1.7398

JOB |

Energies

Energy Value Units
SCF Done: -820.856046047 Eh
Zero-point correction 0.250679 Eh
Thermal correction to Energy 0.268425 Eh
Thermal correction to Enthalpy 0.269370 Eh
Thermal correction to Gibbs Free Energy 0.204576 Eh
Sum of electronic and zero-point Energies -820.605367 Eh
Sum of electronic and thermal Energies -820.587621 Eh
Sum of electronic and thermal Enthalpies -820.586676 Eh
Sum of electronic and thermal Free Energies -820.651470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9350 -0.3302 -0.9205 6.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2874 -109.9160 -108.8605 6.1724 -4.6559 2.2019

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