GENERAL INFO

Title: 000073705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 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: -629.176797010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6355 -3.5431 0.3145 3.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4596 -72.1626 -78.8153 -17.1306 2.7363 3.6276

JOB |

Energies

Energy Value Units
SCF Done: -629.176801563 Eh
Zero-point correction 0.187233 Eh
Thermal correction to Energy 0.200579 Eh
Thermal correction to Enthalpy 0.201523 Eh
Thermal correction to Gibbs Free Energy 0.146932 Eh
Sum of electronic and zero-point Energies -628.989568 Eh
Sum of electronic and thermal Energies -628.976223 Eh
Sum of electronic and thermal Enthalpies -628.975279 Eh
Sum of electronic and thermal Free Energies -629.029869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4778 -3.6255 0.0049 3.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9933 -74.5348 -78.1043 16.9373 0.9069 -4.3746

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