GENERAL INFO

Title: 000037227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 5
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: -1010.12886524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8228 3.9645 -0.8723 4.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4719 -127.6749 -124.6721 7.6206 -4.4977 1.7376

JOB |

Energies

Energy Value Units
SCF Done: -1010.12886008 Eh
Zero-point correction 0.273670 Eh
Thermal correction to Energy 0.293284 Eh
Thermal correction to Enthalpy 0.294228 Eh
Thermal correction to Gibbs Free Energy 0.222902 Eh
Sum of electronic and zero-point Energies -1009.855190 Eh
Sum of electronic and thermal Energies -1009.835577 Eh
Sum of electronic and thermal Enthalpies -1009.834632 Eh
Sum of electronic and thermal Free Energies -1009.905959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7940 -3.9881 0.7874 4.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9262 -127.9097 -124.6627 -6.4707 3.8255 1.7720

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