GENERAL INFO

Title: 000286297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.415509248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1540 3.6727 0.0049 3.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4666 -97.5396 -89.4951 6.7134 0.0019 -0.0147

JOB |

Energies

Energy Value Units
SCF Done: -669.415505831 Eh
Zero-point correction 0.221665 Eh
Thermal correction to Energy 0.235661 Eh
Thermal correction to Enthalpy 0.236605 Eh
Thermal correction to Gibbs Free Energy 0.181273 Eh
Sum of electronic and zero-point Energies -669.193841 Eh
Sum of electronic and thermal Energies -669.179845 Eh
Sum of electronic and thermal Enthalpies -669.178901 Eh
Sum of electronic and thermal Free Energies -669.234232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0877 -3.6929 0.0003 3.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4649 -96.7581 -89.4951 7.7059 0.0009 0.0003

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