GENERAL INFO

Title: 000267290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165261
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: -1086.18805088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0859 0.8442 -0.5537 7.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3925 -147.2643 -135.5174 -16.4138 2.1119 -5.2115

JOB |

Energies

Energy Value Units
SCF Done: -1086.18801455 Eh
Zero-point correction 0.284176 Eh
Thermal correction to Energy 0.305752 Eh
Thermal correction to Enthalpy 0.306696 Eh
Thermal correction to Gibbs Free Energy 0.230597 Eh
Sum of electronic and zero-point Energies -1085.903839 Eh
Sum of electronic and thermal Energies -1085.882262 Eh
Sum of electronic and thermal Enthalpies -1085.881318 Eh
Sum of electronic and thermal Free Energies -1085.957417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9885 0.6492 1.4014 7.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6618 -149.3402 -134.1669 10.2505 4.2681 -3.6268

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