GENERAL INFO

Title: 000227387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO7
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: -1274.71108758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6796 2.5743 -2.9262 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1476 -137.4982 -147.3944 5.8032 -2.0895 -11.0704

JOB |

Energies

Energy Value Units
SCF Done: -1274.71107745 Eh
Zero-point correction 0.299892 Eh
Thermal correction to Energy 0.323683 Eh
Thermal correction to Enthalpy 0.324627 Eh
Thermal correction to Gibbs Free Energy 0.243836 Eh
Sum of electronic and zero-point Energies -1274.411186 Eh
Sum of electronic and thermal Energies -1274.387394 Eh
Sum of electronic and thermal Enthalpies -1274.386450 Eh
Sum of electronic and thermal Free Energies -1274.467241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5773 2.5699 3.0205 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5696 -138.3585 -146.8819 -5.4216 -2.5970 11.3271

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