GENERAL INFO

Title: 000292880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO5
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: -1086.28207120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5163 -5.1858 -2.3693 5.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0876 -129.3420 -136.4930 -13.6205 4.3742 -0.0665

JOB |

Energies

Energy Value Units
SCF Done: -1086.28209080 Eh
Zero-point correction 0.285084 Eh
Thermal correction to Energy 0.305370 Eh
Thermal correction to Enthalpy 0.306314 Eh
Thermal correction to Gibbs Free Energy 0.235869 Eh
Sum of electronic and zero-point Energies -1085.997007 Eh
Sum of electronic and thermal Energies -1085.976721 Eh
Sum of electronic and thermal Enthalpies -1085.975776 Eh
Sum of electronic and thermal Free Energies -1086.046222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3525 5.5570 1.4473 5.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8357 -128.8242 -135.6474 12.0591 -7.2885 -0.2558

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