GENERAL INFO

Title: 000261188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.952709544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9234 -1.8393 -1.9827 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1981 -113.8185 -102.7029 1.2350 -14.3202 0.9410

JOB |

Energies

Energy Value Units
SCF Done: -858.952717713 Eh
Zero-point correction 0.258110 Eh
Thermal correction to Energy 0.276315 Eh
Thermal correction to Enthalpy 0.277259 Eh
Thermal correction to Gibbs Free Energy 0.208632 Eh
Sum of electronic and zero-point Energies -858.694607 Eh
Sum of electronic and thermal Energies -858.676403 Eh
Sum of electronic and thermal Enthalpies -858.675459 Eh
Sum of electronic and thermal Free Energies -858.744086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0689 2.1008 1.6162 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8344 -113.2574 -104.4253 2.7804 14.2284 4.1384

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