GENERAL INFO

Title: 000207813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 3
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: -975.266388175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9864 -0.6770 0.7121 2.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1268 -134.9051 -115.4610 -4.9271 -0.6286 -3.2976

JOB |

Energies

Energy Value Units
SCF Done: -975.266416051 Eh
Zero-point correction 0.308022 Eh
Thermal correction to Energy 0.327136 Eh
Thermal correction to Enthalpy 0.328080 Eh
Thermal correction to Gibbs Free Energy 0.258098 Eh
Sum of electronic and zero-point Energies -974.958394 Eh
Sum of electronic and thermal Energies -974.939280 Eh
Sum of electronic and thermal Enthalpies -974.938336 Eh
Sum of electronic and thermal Free Energies -975.008318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9190 -1.1071 0.0290 2.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5548 -120.6260 -129.6005 3.2853 -4.5342 9.0719

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