GENERAL INFO

Title: 000266000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO2
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: -706.210809203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0234 -1.3436 1.4862 2.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3639 -99.1928 -91.9383 -6.6561 2.5307 -1.7067

JOB |

Energies

Energy Value Units
SCF Done: -706.210787293 Eh
Zero-point correction 0.207069 Eh
Thermal correction to Energy 0.220285 Eh
Thermal correction to Enthalpy 0.221229 Eh
Thermal correction to Gibbs Free Energy 0.166285 Eh
Sum of electronic and zero-point Energies -706.003718 Eh
Sum of electronic and thermal Energies -705.990503 Eh
Sum of electronic and thermal Enthalpies -705.989558 Eh
Sum of electronic and thermal Free Energies -706.044502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0835 -1.9953 -0.1604 2.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5688 -92.6425 -98.3784 -7.1688 -2.2417 -3.2152

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