GENERAL INFO

Title: 000254166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2
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: -630.177772351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2481 -1.0384 -0.2194 1.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9500 -74.9545 -85.1041 -6.4414 -2.0290 2.2996

JOB |

Energies

Energy Value Units
SCF Done: -630.177758954 Eh
Zero-point correction 0.195878 Eh
Thermal correction to Energy 0.208527 Eh
Thermal correction to Enthalpy 0.209471 Eh
Thermal correction to Gibbs Free Energy 0.155291 Eh
Sum of electronic and zero-point Energies -629.981881 Eh
Sum of electronic and thermal Energies -629.969232 Eh
Sum of electronic and thermal Enthalpies -629.968288 Eh
Sum of electronic and thermal Free Energies -630.022468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0960 1.0856 -0.0008 1.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8808 -72.7210 -85.6296 7.3633 0.0428 -0.0323

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