GENERAL INFO

Title: 000268333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164486
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: -594.303799082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0959 -2.7530 -0.2413 4.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2772 -79.5266 -86.2413 13.0063 1.8949 1.5155

JOB |

Energies

Energy Value Units
SCF Done: -594.303784954 Eh
Zero-point correction 0.221043 Eh
Thermal correction to Energy 0.233528 Eh
Thermal correction to Enthalpy 0.234472 Eh
Thermal correction to Gibbs Free Energy 0.182713 Eh
Sum of electronic and zero-point Energies -594.082741 Eh
Sum of electronic and thermal Energies -594.070257 Eh
Sum of electronic and thermal Enthalpies -594.069313 Eh
Sum of electronic and thermal Free Energies -594.121072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0036 2.8582 -0.1766 4.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8525 -80.6562 -86.2866 13.0073 -1.5640 -1.4145

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