GENERAL INFO

Title: 000177753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 2
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: -630.117364081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8624 1.4806 0.5730 3.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0963 -74.7208 -83.8113 -11.9118 -5.3203 -3.0284

JOB |

Energies

Energy Value Units
SCF Done: -630.117367478 Eh
Zero-point correction 0.195122 Eh
Thermal correction to Energy 0.207768 Eh
Thermal correction to Enthalpy 0.208713 Eh
Thermal correction to Gibbs Free Energy 0.156159 Eh
Sum of electronic and zero-point Energies -629.922246 Eh
Sum of electronic and thermal Energies -629.909599 Eh
Sum of electronic and thermal Enthalpies -629.908655 Eh
Sum of electronic and thermal Free Energies -629.961209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7010 1.8107 -0.3750 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2524 -77.8235 -83.0325 12.6979 -4.1380 3.7837

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