GENERAL INFO

Title: 000269160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO
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: -594.300881686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8970 -1.3586 -0.0010 5.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9130 -68.1512 -86.1133 -8.0474 -0.0022 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -594.300916284 Eh
Zero-point correction 0.220507 Eh
Thermal correction to Energy 0.233090 Eh
Thermal correction to Enthalpy 0.234035 Eh
Thermal correction to Gibbs Free Energy 0.182266 Eh
Sum of electronic and zero-point Energies -594.080410 Eh
Sum of electronic and thermal Energies -594.067826 Eh
Sum of electronic and thermal Enthalpies -594.066882 Eh
Sum of electronic and thermal Free Energies -594.118651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0811 0.0935 -0.0001 5.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1577 -66.0863 -86.1134 -1.0302 0.0005 -0.0001

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