GENERAL INFO

Title: 000000438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5068
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: -629.187358526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5033 -2.1867 0.1514 4.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0147 -70.5534 -78.1657 -6.0941 5.1684 -5.4165

JOB |

Energies

Energy Value Units
SCF Done: -629.187305077 Eh
Zero-point correction 0.187720 Eh
Thermal correction to Energy 0.200309 Eh
Thermal correction to Enthalpy 0.201253 Eh
Thermal correction to Gibbs Free Energy 0.146130 Eh
Sum of electronic and zero-point Energies -628.999585 Eh
Sum of electronic and thermal Energies -628.986996 Eh
Sum of electronic and thermal Enthalpies -628.986052 Eh
Sum of electronic and thermal Free Energies -629.041175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7121 -1.8159 0.0257 4.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2158 -68.8258 -78.1956 4.7422 4.4195 5.7737

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