GENERAL INFO

Title: 000039948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25933
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: -936.039401995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8198 1.1172 -1.4837 2.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3745 -112.5869 -127.9263 -2.2228 -2.8786 -2.9834

JOB |

Energies

Energy Value Units
SCF Done: -936.039402060 Eh
Zero-point correction 0.278588 Eh
Thermal correction to Energy 0.295252 Eh
Thermal correction to Enthalpy 0.296196 Eh
Thermal correction to Gibbs Free Energy 0.233050 Eh
Sum of electronic and zero-point Energies -935.760814 Eh
Sum of electronic and thermal Energies -935.744150 Eh
Sum of electronic and thermal Enthalpies -935.743206 Eh
Sum of electronic and thermal Free Energies -935.806352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8269 -1.1516 -1.4483 2.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2694 -112.4885 -128.0822 -2.8056 2.8169 2.2992

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