GENERAL INFO

Title: 000030199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -552.872062513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3270 -3.0541 1.1755 3.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5111 -78.7445 -72.1124 -0.9637 0.8889 0.6006

JOB |

Energies

Energy Value Units
SCF Done: -552.872056183 Eh
Zero-point correction 0.163506 Eh
Thermal correction to Energy 0.173383 Eh
Thermal correction to Enthalpy 0.174328 Eh
Thermal correction to Gibbs Free Energy 0.128476 Eh
Sum of electronic and zero-point Energies -552.708551 Eh
Sum of electronic and thermal Energies -552.698673 Eh
Sum of electronic and thermal Enthalpies -552.697729 Eh
Sum of electronic and thermal Free Energies -552.743580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4161 -3.0109 1.1828 3.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8174 -78.8750 -72.1146 0.2792 0.7967 0.6619

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