GENERAL INFO

Title: 000040576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 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: -763.748735928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1299 4.2326 3.1360 6.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6048 -95.9066 -109.6784 -7.1439 -13.0818 -4.9202

JOB |

Energies

Energy Value Units
SCF Done: -763.748742158 Eh
Zero-point correction 0.255187 Eh
Thermal correction to Energy 0.270661 Eh
Thermal correction to Enthalpy 0.271605 Eh
Thermal correction to Gibbs Free Energy 0.210081 Eh
Sum of electronic and zero-point Energies -763.493555 Eh
Sum of electronic and thermal Energies -763.478081 Eh
Sum of electronic and thermal Enthalpies -763.477137 Eh
Sum of electronic and thermal Free Energies -763.538661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6837 3.9182 2.9369 6.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3964 -95.0544 -108.0867 -5.8869 -13.0642 -3.4063

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