GENERAL INFO

Title: 000296144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.485315970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8153 0.1422 0.1104 0.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5310 -95.6277 -90.5900 8.4936 1.3525 -1.6590

JOB |

Energies

Energy Value Units
SCF Done: -707.485305310 Eh
Zero-point correction 0.228816 Eh
Thermal correction to Energy 0.243461 Eh
Thermal correction to Enthalpy 0.244405 Eh
Thermal correction to Gibbs Free Energy 0.185728 Eh
Sum of electronic and zero-point Energies -707.256489 Eh
Sum of electronic and thermal Energies -707.241845 Eh
Sum of electronic and thermal Enthalpies -707.240900 Eh
Sum of electronic and thermal Free Energies -707.299577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8147 -0.1367 -0.1213 0.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7569 -95.4904 -90.7176 -8.5327 -1.5335 -1.8814

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