GENERAL INFO

Title: 000154542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -551.556981051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 -2.2859 0.6675 2.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3031 -71.4185 -72.9769 -4.1289 0.9933 -9.2960

JOB |

Energies

Energy Value Units
SCF Done: -551.556984962 Eh
Zero-point correction 0.140163 Eh
Thermal correction to Energy 0.148742 Eh
Thermal correction to Enthalpy 0.149686 Eh
Thermal correction to Gibbs Free Energy 0.106472 Eh
Sum of electronic and zero-point Energies -551.416822 Eh
Sum of electronic and thermal Energies -551.408243 Eh
Sum of electronic and thermal Enthalpies -551.407299 Eh
Sum of electronic and thermal Free Energies -551.450513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1030 2.2962 0.6044 2.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1449 -71.0147 -73.4962 -4.1260 -1.0042 9.2365

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