GENERAL INFO

Title: 000016577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12324
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: -629.100736546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3791 -2.2898 1.5574 3.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0724 -66.9863 -79.5684 1.5536 -3.5981 1.7524

JOB |

Energies

Energy Value Units
SCF Done: -629.100742743 Eh
Zero-point correction 0.185381 Eh
Thermal correction to Energy 0.198826 Eh
Thermal correction to Enthalpy 0.199771 Eh
Thermal correction to Gibbs Free Energy 0.145188 Eh
Sum of electronic and zero-point Energies -628.915361 Eh
Sum of electronic and thermal Energies -628.901916 Eh
Sum of electronic and thermal Enthalpies -628.900972 Eh
Sum of electronic and thermal Free Energies -628.955555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3816 -2.3871 1.3995 3.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7485 -66.8649 -79.8966 1.7722 -2.8665 2.1556

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