GENERAL INFO

Title: 000006680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3444
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: -1088.31663854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1603 1.7412 -0.0367 3.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4622 -146.1353 -146.4987 -16.1151 -0.4278 3.1667

JOB |

Energies

Energy Value Units
SCF Done: -1088.31661374 Eh
Zero-point correction 0.302449 Eh
Thermal correction to Energy 0.321285 Eh
Thermal correction to Enthalpy 0.322229 Eh
Thermal correction to Gibbs Free Energy 0.254968 Eh
Sum of electronic and zero-point Energies -1088.014165 Eh
Sum of electronic and thermal Energies -1087.995329 Eh
Sum of electronic and thermal Enthalpies -1087.994385 Eh
Sum of electronic and thermal Free Energies -1088.061646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1749 -1.7131 0.0737 3.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1100 -145.5239 -146.7981 16.4587 -1.0009 2.9112

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