GENERAL INFO

Title: 000202193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121350
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: -552.863341274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2880 -3.8851 3.2605 6.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0428 -65.6439 -70.2305 -11.1074 9.8229 4.5101

JOB |

Energies

Energy Value Units
SCF Done: -552.863329158 Eh
Zero-point correction 0.164015 Eh
Thermal correction to Energy 0.173893 Eh
Thermal correction to Enthalpy 0.174837 Eh
Thermal correction to Gibbs Free Energy 0.127055 Eh
Sum of electronic and zero-point Energies -552.699314 Eh
Sum of electronic and thermal Energies -552.689436 Eh
Sum of electronic and thermal Enthalpies -552.688492 Eh
Sum of electronic and thermal Free Energies -552.736274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2694 -3.7353 3.4489 6.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3815 -65.6949 -70.5077 -10.4964 10.0030 4.3835

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