GENERAL INFO

Title: 000148737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 3
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: -799.869186992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2543 2.1138 0.2415 3.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5388 -95.6170 -103.0791 -13.8538 -14.6059 8.9260

JOB |

Energies

Energy Value Units
SCF Done: -799.869160254 Eh
Zero-point correction 0.246598 Eh
Thermal correction to Energy 0.262082 Eh
Thermal correction to Enthalpy 0.263026 Eh
Thermal correction to Gibbs Free Energy 0.201864 Eh
Sum of electronic and zero-point Energies -799.622563 Eh
Sum of electronic and thermal Energies -799.607078 Eh
Sum of electronic and thermal Enthalpies -799.606134 Eh
Sum of electronic and thermal Free Energies -799.667296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2832 2.0796 -0.1086 3.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4054 -91.9726 -106.7337 -16.3164 -11.6930 6.5012

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