GENERAL INFO

Title: 000018548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -633.467433142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0474 -0.3533 -1.4875 1.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8337 -75.6046 -89.4035 0.0756 0.2603 3.3573

JOB |

Energies

Energy Value Units
SCF Done: -633.467449459 Eh
Zero-point correction 0.247555 Eh
Thermal correction to Energy 0.261522 Eh
Thermal correction to Enthalpy 0.262466 Eh
Thermal correction to Gibbs Free Energy 0.204962 Eh
Sum of electronic and zero-point Energies -633.219895 Eh
Sum of electronic and thermal Energies -633.205928 Eh
Sum of electronic and thermal Enthalpies -633.204983 Eh
Sum of electronic and thermal Free Energies -633.262487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0440 -0.4355 1.4656 1.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8148 -75.3290 -89.7516 0.2880 0.3017 -2.5188

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