GENERAL INFO

Title: 000035429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -670.593513010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2485 4.3902 3.0446 5.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0060 -85.3594 -90.8198 9.5652 13.8565 4.5997

JOB |

Energies

Energy Value Units
SCF Done: -670.593505415 Eh
Zero-point correction 0.245547 Eh
Thermal correction to Energy 0.260875 Eh
Thermal correction to Enthalpy 0.261819 Eh
Thermal correction to Gibbs Free Energy 0.199522 Eh
Sum of electronic and zero-point Energies -670.347958 Eh
Sum of electronic and thermal Energies -670.332630 Eh
Sum of electronic and thermal Enthalpies -670.331686 Eh
Sum of electronic and thermal Free Energies -670.393984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2191 4.4872 -2.9123 5.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3898 -85.6908 -91.0417 -8.7746 13.0566 -4.0992

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