GENERAL INFO

Title: 000097609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 1
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: -515.750787566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 -0.6051 0.2424 1.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6176 -68.5644 -73.6127 -10.0177 2.6664 -1.6154

JOB |

Energies

Energy Value Units
SCF Done: -515.750777281 Eh
Zero-point correction 0.164091 Eh
Thermal correction to Energy 0.173887 Eh
Thermal correction to Enthalpy 0.174831 Eh
Thermal correction to Gibbs Free Energy 0.127154 Eh
Sum of electronic and zero-point Energies -515.586686 Eh
Sum of electronic and thermal Energies -515.576890 Eh
Sum of electronic and thermal Enthalpies -515.575946 Eh
Sum of electronic and thermal Free Energies -515.623623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3374 0.5879 0.1195 1.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9442 -67.1943 -74.0536 -11.3438 0.4852 0.0363

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