GENERAL INFO

Title: 000229311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141689
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: -669.441768971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3544 -0.6253 0.1371 1.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5047 -74.8358 -88.7885 -7.8007 -4.2112 -1.4194

JOB |

Energies

Energy Value Units
SCF Done: -669.441809607 Eh
Zero-point correction 0.223889 Eh
Thermal correction to Energy 0.238057 Eh
Thermal correction to Enthalpy 0.239001 Eh
Thermal correction to Gibbs Free Energy 0.181722 Eh
Sum of electronic and zero-point Energies -669.217921 Eh
Sum of electronic and thermal Energies -669.203753 Eh
Sum of electronic and thermal Enthalpies -669.202808 Eh
Sum of electronic and thermal Free Energies -669.260087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3131 0.6999 0.1729 1.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2732 -74.0756 -88.5068 -7.2515 3.7976 2.0707

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