GENERAL INFO

Title: 000195484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -555.021728280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9296 -0.8384 -0.0006 2.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3872 -75.2789 -80.0960 -11.4568 0.0037 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -555.021726056 Eh
Zero-point correction 0.191086 Eh
Thermal correction to Energy 0.202510 Eh
Thermal correction to Enthalpy 0.203454 Eh
Thermal correction to Gibbs Free Energy 0.154650 Eh
Sum of electronic and zero-point Energies -554.830640 Eh
Sum of electronic and thermal Energies -554.819216 Eh
Sum of electronic and thermal Enthalpies -554.818272 Eh
Sum of electronic and thermal Free Energies -554.867076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9048 0.8933 -0.0006 2.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1485 -75.9911 -80.0961 -11.2080 -0.0035 -0.0007

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