GENERAL INFO

Title: 000043316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 2
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: -975.088239035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5638 1.3511 0.0012 1.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3226 -122.2031 -131.1607 -0.7543 -0.0077 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -975.088238936 Eh
Zero-point correction 0.294021 Eh
Thermal correction to Energy 0.311320 Eh
Thermal correction to Enthalpy 0.312264 Eh
Thermal correction to Gibbs Free Energy 0.247278 Eh
Sum of electronic and zero-point Energies -974.794218 Eh
Sum of electronic and thermal Energies -974.776919 Eh
Sum of electronic and thermal Enthalpies -974.775975 Eh
Sum of electronic and thermal Free Energies -974.840961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5641 1.3509 -0.0012 1.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3907 -122.1186 -131.1607 0.8208 -0.0078 0.0101

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