GENERAL INFO

Title: 000175696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1088.22413441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6213 1.1686 -2.6992 3.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8066 -125.9356 -156.6456 1.7296 10.1449 7.2814

JOB |

Energies

Energy Value Units
SCF Done: -1088.22413614 Eh
Zero-point correction 0.303988 Eh
Thermal correction to Energy 0.323175 Eh
Thermal correction to Enthalpy 0.324119 Eh
Thermal correction to Gibbs Free Energy 0.256820 Eh
Sum of electronic and zero-point Energies -1087.920149 Eh
Sum of electronic and thermal Energies -1087.900962 Eh
Sum of electronic and thermal Enthalpies -1087.900017 Eh
Sum of electronic and thermal Free Energies -1087.967316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6170 1.0638 2.7433 3.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5420 -125.4141 -157.2398 -2.2968 9.4830 -6.0604

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