GENERAL INFO

Title: 000077118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 N 1 O 3
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: -1087.11754660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3339 3.6219 -0.2088 3.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3280 -127.4402 -148.9173 -4.0664 0.3730 -1.1603

JOB |

Energies

Energy Value Units
SCF Done: -1087.11752366 Eh
Zero-point correction 0.282963 Eh
Thermal correction to Energy 0.301813 Eh
Thermal correction to Enthalpy 0.302757 Eh
Thermal correction to Gibbs Free Energy 0.234532 Eh
Sum of electronic and zero-point Energies -1086.834560 Eh
Sum of electronic and thermal Energies -1086.815711 Eh
Sum of electronic and thermal Enthalpies -1086.814767 Eh
Sum of electronic and thermal Free Energies -1086.882991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3177 -3.6293 -0.0018 3.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3370 -127.3210 -148.9800 -4.2154 0.0309 -0.1649

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