GENERAL INFO

Title: 000272154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.758007512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4307 5.2132 1.5001 5.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8272 -113.1567 -108.3757 9.7175 0.4036 -3.2365

JOB |

Energies

Energy Value Units
SCF Done: -784.757951331 Eh
Zero-point correction 0.263127 Eh
Thermal correction to Energy 0.279473 Eh
Thermal correction to Enthalpy 0.280417 Eh
Thermal correction to Gibbs Free Energy 0.216968 Eh
Sum of electronic and zero-point Energies -784.494825 Eh
Sum of electronic and thermal Energies -784.478478 Eh
Sum of electronic and thermal Enthalpies -784.477534 Eh
Sum of electronic and thermal Free Energies -784.540983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5944 -5.3424 0.6267 5.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3289 -113.0357 -107.4697 10.2222 0.8023 1.8623

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