GENERAL INFO

Title: 000105688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 3
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: -781.431152373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3553 -5.0163 -0.3593 5.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6712 -92.5297 -103.5978 4.8169 1.3447 -2.0303

JOB |

Energies

Energy Value Units
SCF Done: -781.431153721 Eh
Zero-point correction 0.211720 Eh
Thermal correction to Energy 0.226336 Eh
Thermal correction to Enthalpy 0.227281 Eh
Thermal correction to Gibbs Free Energy 0.169130 Eh
Sum of electronic and zero-point Energies -781.219434 Eh
Sum of electronic and thermal Energies -781.204817 Eh
Sum of electronic and thermal Enthalpies -781.203873 Eh
Sum of electronic and thermal Free Energies -781.262023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3927 5.0011 -0.4219 5.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3569 -92.6122 -103.6646 5.1040 -1.3485 1.9546

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