GENERAL INFO

Title: 000293710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO2
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: -975.029265562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8472 1.7322 -0.4203 2.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8072 -124.5977 -126.6734 0.0520 1.6707 0.8992

JOB |

Energies

Energy Value Units
SCF Done: -975.029252500 Eh
Zero-point correction 0.292451 Eh
Thermal correction to Energy 0.310677 Eh
Thermal correction to Enthalpy 0.311621 Eh
Thermal correction to Gibbs Free Energy 0.243869 Eh
Sum of electronic and zero-point Energies -974.736801 Eh
Sum of electronic and thermal Energies -974.718576 Eh
Sum of electronic and thermal Enthalpies -974.717632 Eh
Sum of electronic and thermal Free Energies -974.785384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8542 1.7169 -0.4521 2.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6558 -124.6526 -126.6950 -0.0186 1.3174 0.8313

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