GENERAL INFO

Title: 000076955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48384
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: -513.623880575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6720 -0.6379 0.0001 2.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9468 -47.3016 -65.8968 7.8035 0.0022 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -513.623880162 Eh
Zero-point correction 0.134841 Eh
Thermal correction to Energy 0.143576 Eh
Thermal correction to Enthalpy 0.144520 Eh
Thermal correction to Gibbs Free Energy 0.101308 Eh
Sum of electronic and zero-point Energies -513.489040 Eh
Sum of electronic and thermal Energies -513.480304 Eh
Sum of electronic and thermal Enthalpies -513.479360 Eh
Sum of electronic and thermal Free Energies -513.522572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6844 -0.5834 -0.0001 2.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6593 -47.6607 -65.8969 -8.4777 0.0021 -0.0005

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