GENERAL INFO

Title: 000177830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -743.384737176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 2.7405 0.4232 2.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1978 -89.4142 -97.7046 -16.1470 -2.5900 1.1627

JOB |

Energies

Energy Value Units
SCF Done: -743.384737697 Eh
Zero-point correction 0.205994 Eh
Thermal correction to Energy 0.220345 Eh
Thermal correction to Enthalpy 0.221289 Eh
Thermal correction to Gibbs Free Energy 0.162768 Eh
Sum of electronic and zero-point Energies -743.178743 Eh
Sum of electronic and thermal Energies -743.164393 Eh
Sum of electronic and thermal Enthalpies -743.163449 Eh
Sum of electronic and thermal Free Energies -743.221969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2162 -2.7684 -0.0031 2.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7835 -84.4462 -97.8626 18.7092 -0.0269 -0.0150

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