GENERAL INFO

Title: 000170717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102255
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: -629.149998315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4142 -2.0556 1.2330 2.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5026 -60.2474 -81.9001 -1.3186 4.9975 0.8966

JOB |

Energies

Energy Value Units
SCF Done: -629.150015199 Eh
Zero-point correction 0.187470 Eh
Thermal correction to Energy 0.200436 Eh
Thermal correction to Enthalpy 0.201380 Eh
Thermal correction to Gibbs Free Energy 0.146055 Eh
Sum of electronic and zero-point Energies -628.962546 Eh
Sum of electronic and thermal Energies -628.949579 Eh
Sum of electronic and thermal Enthalpies -628.948635 Eh
Sum of electronic and thermal Free Energies -629.003960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4757 2.1224 1.0890 2.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5777 -60.6676 -81.6766 -1.1291 -4.9393 -2.3723

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