GENERAL INFO

Title: 000004226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -971.901935666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3218 0.4981 1.0465 1.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7574 -107.3875 -128.2986 7.8025 -3.6882 2.7018

JOB |

Energies

Energy Value Units
SCF Done: -971.901926891 Eh
Zero-point correction 0.255348 Eh
Thermal correction to Energy 0.273220 Eh
Thermal correction to Enthalpy 0.274164 Eh
Thermal correction to Gibbs Free Energy 0.206032 Eh
Sum of electronic and zero-point Energies -971.646579 Eh
Sum of electronic and thermal Energies -971.628707 Eh
Sum of electronic and thermal Enthalpies -971.627763 Eh
Sum of electronic and thermal Free Energies -971.695895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3395 0.5048 1.0377 1.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9274 -107.2456 -128.4960 7.8601 -3.3203 2.4897

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