GENERAL INFO

Title: 000090987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1048.28025043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 1.6530 -1.5512 2.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1230 -111.6313 -126.7740 -14.4193 10.1507 3.1467

JOB |

Energies

Energy Value Units
SCF Done: -1048.28019494 Eh
Zero-point correction 0.279760 Eh
Thermal correction to Energy 0.300999 Eh
Thermal correction to Enthalpy 0.301943 Eh
Thermal correction to Gibbs Free Energy 0.226215 Eh
Sum of electronic and zero-point Energies -1048.000435 Eh
Sum of electronic and thermal Energies -1047.979196 Eh
Sum of electronic and thermal Enthalpies -1047.978252 Eh
Sum of electronic and thermal Free Energies -1048.053980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7599 -1.8360 1.2701 2.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2290 -115.2693 -125.0277 15.1090 -7.5789 5.6667

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