GENERAL INFO

Title: 000191261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -781.659265635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0138 -1.1121 5.9950 6.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7909 -97.8867 -90.4755 0.1873 -4.1041 -3.7063

JOB |

Energies

Energy Value Units
SCF Done: -781.659298775 Eh
Zero-point correction 0.224848 Eh
Thermal correction to Energy 0.241193 Eh
Thermal correction to Enthalpy 0.242137 Eh
Thermal correction to Gibbs Free Energy 0.178582 Eh
Sum of electronic and zero-point Energies -781.434451 Eh
Sum of electronic and thermal Energies -781.418106 Eh
Sum of electronic and thermal Enthalpies -781.417162 Eh
Sum of electronic and thermal Free Energies -781.480717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2275 1.9377 -5.7395 6.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9606 -96.6640 -92.3390 -0.9689 4.1278 -4.5368

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