GENERAL INFO

Title: 000152781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98544
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: -629.135225128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5734 -1.4866 2.0426 2.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7089 -76.0736 -76.6975 14.9282 -3.5577 -1.4339

JOB |

Energies

Energy Value Units
SCF Done: -629.135217111 Eh
Zero-point correction 0.185634 Eh
Thermal correction to Energy 0.198805 Eh
Thermal correction to Enthalpy 0.199749 Eh
Thermal correction to Gibbs Free Energy 0.145714 Eh
Sum of electronic and zero-point Energies -628.949583 Eh
Sum of electronic and thermal Energies -628.936412 Eh
Sum of electronic and thermal Enthalpies -628.935468 Eh
Sum of electronic and thermal Free Energies -628.989503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5539 1.4185 2.0956 2.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2169 -76.4425 -76.7949 14.4685 4.0683 1.4683

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