GENERAL INFO

Title: 000187907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -936.020540518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3821 0.0669 3.4118 4.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4492 -113.8263 -121.0142 4.6204 5.3013 -1.7479

JOB |

Energies

Energy Value Units
SCF Done: -936.020567403 Eh
Zero-point correction 0.278196 Eh
Thermal correction to Energy 0.296767 Eh
Thermal correction to Enthalpy 0.297711 Eh
Thermal correction to Gibbs Free Energy 0.229203 Eh
Sum of electronic and zero-point Energies -935.742372 Eh
Sum of electronic and thermal Energies -935.723801 Eh
Sum of electronic and thermal Enthalpies -935.722856 Eh
Sum of electronic and thermal Free Energies -935.791365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1935 1.3635 -3.2636 4.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1712 -111.9158 -120.8492 -3.5029 -5.5093 1.5708

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