GENERAL INFO

Title: 000077539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47972
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: -629.182144216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9375 -1.9068 2.7704 3.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6223 -72.1318 -80.0074 -6.9799 3.3782 -1.5411

JOB |

Energies

Energy Value Units
SCF Done: -629.182102793 Eh
Zero-point correction 0.187059 Eh
Thermal correction to Energy 0.200462 Eh
Thermal correction to Enthalpy 0.201406 Eh
Thermal correction to Gibbs Free Energy 0.145306 Eh
Sum of electronic and zero-point Energies -628.995044 Eh
Sum of electronic and thermal Energies -628.981641 Eh
Sum of electronic and thermal Enthalpies -628.980696 Eh
Sum of electronic and thermal Free Energies -629.036797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9162 2.2312 2.5330 3.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4973 -71.4031 -80.2661 -7.7868 -1.7765 0.6045

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