GENERAL INFO

Title: 000093543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 2
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: -784.752110232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1903 -2.0791 -0.1444 3.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5368 -113.4406 -101.3793 2.5375 -2.0166 9.5522

JOB |

Energies

Energy Value Units
SCF Done: -784.752140357 Eh
Zero-point correction 0.260502 Eh
Thermal correction to Energy 0.277896 Eh
Thermal correction to Enthalpy 0.278841 Eh
Thermal correction to Gibbs Free Energy 0.213552 Eh
Sum of electronic and zero-point Energies -784.491638 Eh
Sum of electronic and thermal Energies -784.474244 Eh
Sum of electronic and thermal Enthalpies -784.473300 Eh
Sum of electronic and thermal Free Energies -784.538589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3459 -1.9075 -0.0143 3.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4945 -112.8701 -102.2660 2.2092 -1.2256 10.1986

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