GENERAL INFO

Title: 000132254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -933.883913385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6274 -3.3735 -0.1946 3.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1594 -117.8501 -119.9916 -30.2385 -4.0340 1.5798

JOB |

Energies

Energy Value Units
SCF Done: -933.883905899 Eh
Zero-point correction 0.251052 Eh
Thermal correction to Energy 0.268125 Eh
Thermal correction to Enthalpy 0.269069 Eh
Thermal correction to Gibbs Free Energy 0.206739 Eh
Sum of electronic and zero-point Energies -933.632854 Eh
Sum of electronic and thermal Energies -933.615781 Eh
Sum of electronic and thermal Enthalpies -933.614837 Eh
Sum of electronic and thermal Free Energies -933.677167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8936 -3.2369 0.0612 3.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1113 -122.7089 -120.2525 -26.2479 -0.0491 -0.1238

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