GENERAL INFO

Title: 000100138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -836.951759779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7017 1.2890 1.8681 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4025 -92.5649 -97.8658 5.1353 12.7114 0.6041

JOB |

Energies

Energy Value Units
SCF Done: -836.951770872 Eh
Zero-point correction 0.242045 Eh
Thermal correction to Energy 0.259382 Eh
Thermal correction to Enthalpy 0.260326 Eh
Thermal correction to Gibbs Free Energy 0.194157 Eh
Sum of electronic and zero-point Energies -836.709726 Eh
Sum of electronic and thermal Energies -836.692389 Eh
Sum of electronic and thermal Enthalpies -836.691445 Eh
Sum of electronic and thermal Free Energies -836.757614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6762 2.2884 0.0283 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8113 -95.8100 -94.8798 13.3085 3.0456 -2.6104

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