GENERAL INFO

Title: 000078135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 2
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: -513.556074656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8028 -1.2329 -0.0001 3.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1331 -42.7352 -66.0843 -2.2694 -0.0010 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -513.556047666 Eh
Zero-point correction 0.132095 Eh
Thermal correction to Energy 0.142176 Eh
Thermal correction to Enthalpy 0.143120 Eh
Thermal correction to Gibbs Free Energy 0.096696 Eh
Sum of electronic and zero-point Energies -513.423953 Eh
Sum of electronic and thermal Energies -513.413872 Eh
Sum of electronic and thermal Enthalpies -513.412928 Eh
Sum of electronic and thermal Free Energies -513.459352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6753 -1.5722 -0.0001 3.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2488 -43.4054 -66.0832 -6.2232 -0.0010 0.0009

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