GENERAL INFO

Title: 000279310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175470
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: -706.273134439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4092 -0.0691 1.7690 1.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3606 -96.8630 -94.2674 -6.8324 2.2217 3.9087

JOB |

Energies

Energy Value Units
SCF Done: -706.273110109 Eh
Zero-point correction 0.208650 Eh
Thermal correction to Energy 0.221639 Eh
Thermal correction to Enthalpy 0.222583 Eh
Thermal correction to Gibbs Free Energy 0.167454 Eh
Sum of electronic and zero-point Energies -706.064461 Eh
Sum of electronic and thermal Energies -706.051471 Eh
Sum of electronic and thermal Enthalpies -706.050527 Eh
Sum of electronic and thermal Free Energies -706.105656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3270 0.2933 -1.7635 1.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4209 -97.9795 -92.2211 7.0944 -2.4618 3.4043

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