GENERAL INFO

Title: 000046379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31257
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: -936.053058769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0888 -2.0582 0.4266 2.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9943 -119.8283 -121.6491 -7.4416 1.3491 1.2983

JOB |

Energies

Energy Value Units
SCF Done: -936.053017756 Eh
Zero-point correction 0.278070 Eh
Thermal correction to Energy 0.296859 Eh
Thermal correction to Enthalpy 0.297803 Eh
Thermal correction to Gibbs Free Energy 0.227894 Eh
Sum of electronic and zero-point Energies -935.774948 Eh
Sum of electronic and thermal Energies -935.756159 Eh
Sum of electronic and thermal Enthalpies -935.755214 Eh
Sum of electronic and thermal Free Energies -935.825124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1129 2.0714 -0.2702 2.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9481 -119.6864 -121.4192 7.5640 -1.2876 1.2179

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