GENERAL INFO

Title: 000019383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12921
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: -1088.25315303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6239 1.0941 -1.0423 2.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6958 -153.5960 -145.6544 -15.9851 -6.5152 -1.3359

JOB |

Energies

Energy Value Units
SCF Done: -1088.25314145 Eh
Zero-point correction 0.301172 Eh
Thermal correction to Energy 0.322108 Eh
Thermal correction to Enthalpy 0.323052 Eh
Thermal correction to Gibbs Free Energy 0.247843 Eh
Sum of electronic and zero-point Energies -1087.951969 Eh
Sum of electronic and thermal Energies -1087.931034 Eh
Sum of electronic and thermal Enthalpies -1087.930090 Eh
Sum of electronic and thermal Free Energies -1088.005298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5990 -1.3401 0.7531 2.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7837 -152.0902 -146.7116 14.6523 9.9292 -2.9989

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