GENERAL INFO

Title: 000211255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126393
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: -858.953358739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1204 2.0063 -1.1392 2.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3652 -92.0883 -108.3453 -2.9405 4.7456 -4.1581

JOB |

Energies

Energy Value Units
SCF Done: -858.953358855 Eh
Zero-point correction 0.260879 Eh
Thermal correction to Energy 0.277473 Eh
Thermal correction to Enthalpy 0.278417 Eh
Thermal correction to Gibbs Free Energy 0.214992 Eh
Sum of electronic and zero-point Energies -858.692479 Eh
Sum of electronic and thermal Energies -858.675886 Eh
Sum of electronic and thermal Enthalpies -858.674942 Eh
Sum of electronic and thermal Free Energies -858.738367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0533 -2.0032 -1.2065 2.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7591 -92.5131 -107.9916 -2.7074 -5.1797 4.4942

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