GENERAL INFO

Title: 000178970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 4
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: -935.078266172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4725 -2.4908 0.1196 2.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2619 -96.2009 -122.7057 17.2990 -1.4884 -1.6395

JOB |

Energies

Energy Value Units
SCF Done: -935.078261190 Eh
Zero-point correction 0.270957 Eh
Thermal correction to Energy 0.289600 Eh
Thermal correction to Enthalpy 0.290544 Eh
Thermal correction to Gibbs Free Energy 0.223230 Eh
Sum of electronic and zero-point Energies -934.807305 Eh
Sum of electronic and thermal Energies -934.788661 Eh
Sum of electronic and thermal Enthalpies -934.787717 Eh
Sum of electronic and thermal Free Energies -934.855031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4831 2.4916 -0.0116 2.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0178 -96.3080 -122.8223 17.5594 -0.0391 -0.0453

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