GENERAL INFO

Title: 000265936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.539453479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4434 0.4761 1.2538 2.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6585 -73.6928 -89.0271 4.9284 -4.1121 2.3674

JOB |

Energies

Energy Value Units
SCF Done: -632.539445244 Eh
Zero-point correction 0.239701 Eh
Thermal correction to Energy 0.254189 Eh
Thermal correction to Enthalpy 0.255133 Eh
Thermal correction to Gibbs Free Energy 0.196045 Eh
Sum of electronic and zero-point Energies -632.299744 Eh
Sum of electronic and thermal Energies -632.285257 Eh
Sum of electronic and thermal Enthalpies -632.284312 Eh
Sum of electronic and thermal Free Energies -632.343400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4562 0.6279 -1.1584 2.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7928 -73.6654 -89.6004 -4.5741 -3.7012 -1.6218

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