GENERAL INFO

Title: 000089645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -590.903452028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8263 4.0005 -0.2753 7.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2033 -65.4421 -78.2536 10.2959 -1.7542 1.9705

JOB |

Energies

Energy Value Units
SCF Done: -590.903441875 Eh
Zero-point correction 0.168860 Eh
Thermal correction to Energy 0.179517 Eh
Thermal correction to Enthalpy 0.180461 Eh
Thermal correction to Gibbs Free Energy 0.131418 Eh
Sum of electronic and zero-point Energies -590.734582 Eh
Sum of electronic and thermal Energies -590.723925 Eh
Sum of electronic and thermal Enthalpies -590.722981 Eh
Sum of electronic and thermal Free Energies -590.772023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7748 -4.0512 0.6055 7.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8215 -65.6269 -78.5627 -10.2907 2.8941 1.8569

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