GENERAL INFO

Title: 000076237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 1
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: -594.262357769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7858 0.9735 0.9876 4.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6806 -72.8768 -90.1656 3.5418 5.3671 1.3731

JOB |

Energies

Energy Value Units
SCF Done: -594.262368176 Eh
Zero-point correction 0.221391 Eh
Thermal correction to Energy 0.233684 Eh
Thermal correction to Enthalpy 0.234628 Eh
Thermal correction to Gibbs Free Energy 0.182426 Eh
Sum of electronic and zero-point Energies -594.040977 Eh
Sum of electronic and thermal Energies -594.028684 Eh
Sum of electronic and thermal Enthalpies -594.027740 Eh
Sum of electronic and thermal Free Energies -594.079942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8350 -0.7913 0.9603 4.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8163 -73.2518 -90.2604 2.5088 -4.8700 -1.3776

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