GENERAL INFO

Title: 000062733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44191
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: -933.891752268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3350 -1.5721 2.2892 3.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0160 -111.3649 -117.7640 -2.5788 -5.9247 -5.4530

JOB |

Energies

Energy Value Units
SCF Done: -933.891685196 Eh
Zero-point correction 0.249998 Eh
Thermal correction to Energy 0.267461 Eh
Thermal correction to Enthalpy 0.268405 Eh
Thermal correction to Gibbs Free Energy 0.202916 Eh
Sum of electronic and zero-point Energies -933.641687 Eh
Sum of electronic and thermal Energies -933.624224 Eh
Sum of electronic and thermal Enthalpies -933.623280 Eh
Sum of electronic and thermal Free Energies -933.688769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3032 2.7485 -0.4884 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2738 -109.2312 -120.8209 -3.0870 3.4529 3.4394

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