GENERAL INFO

Title: 000039614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1162.43568880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9517 2.6568 0.9236 2.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6743 -145.3076 -141.3001 -1.6419 -5.7194 1.9131

JOB |

Energies

Energy Value Units
SCF Done: -1162.43569070 Eh
Zero-point correction 0.298657 Eh
Thermal correction to Energy 0.320291 Eh
Thermal correction to Enthalpy 0.321235 Eh
Thermal correction to Gibbs Free Energy 0.245599 Eh
Sum of electronic and zero-point Energies -1162.137034 Eh
Sum of electronic and thermal Energies -1162.115400 Eh
Sum of electronic and thermal Enthalpies -1162.114456 Eh
Sum of electronic and thermal Free Energies -1162.190092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7732 2.7273 0.8848 2.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0733 -144.8407 -141.1382 -3.1117 -5.9863 2.3740

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