GENERAL INFO

Title: 000287118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185079
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: -707.488177451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6546 -1.4964 0.7055 1.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5760 -92.7760 -95.5456 -1.2777 -2.2611 1.9211

JOB |

Energies

Energy Value Units
SCF Done: -707.488143060 Eh
Zero-point correction 0.230951 Eh
Thermal correction to Energy 0.244692 Eh
Thermal correction to Enthalpy 0.245636 Eh
Thermal correction to Gibbs Free Energy 0.189035 Eh
Sum of electronic and zero-point Energies -707.257192 Eh
Sum of electronic and thermal Energies -707.243451 Eh
Sum of electronic and thermal Enthalpies -707.242507 Eh
Sum of electronic and thermal Free Energies -707.299108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7309 1.4517 0.7237 1.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7111 -92.8226 -95.5935 -0.1157 2.4246 -1.7658

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