GENERAL INFO

Title: 000030614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.516290537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5643 -0.7833 -0.3438 2.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2436 -85.8150 -83.7870 1.1771 0.9622 0.6770

JOB |

Energies

Energy Value Units
SCF Done: -632.516263944 Eh
Zero-point correction 0.241520 Eh
Thermal correction to Energy 0.254833 Eh
Thermal correction to Enthalpy 0.255777 Eh
Thermal correction to Gibbs Free Energy 0.200737 Eh
Sum of electronic and zero-point Energies -632.274744 Eh
Sum of electronic and thermal Energies -632.261431 Eh
Sum of electronic and thermal Enthalpies -632.260486 Eh
Sum of electronic and thermal Free Energies -632.315527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5667 -0.7973 -0.2888 2.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3695 -85.7362 -83.8791 1.0295 0.7698 0.7788

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