GENERAL INFO

Title: 000272558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.940851404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5546 8.5206 2.0618 9.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9821 -137.9215 -116.8948 -20.0473 -2.2703 -1.3766

JOB |

Energies

Energy Value Units
SCF Done: -898.940863290 Eh
Zero-point correction 0.280193 Eh
Thermal correction to Energy 0.298417 Eh
Thermal correction to Enthalpy 0.299361 Eh
Thermal correction to Gibbs Free Energy 0.233328 Eh
Sum of electronic and zero-point Energies -898.660671 Eh
Sum of electronic and thermal Energies -898.642446 Eh
Sum of electronic and thermal Enthalpies -898.641502 Eh
Sum of electronic and thermal Free Energies -898.707535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8012 -8.4840 1.7463 9.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1641 -133.5080 -120.1701 19.9234 -6.2977 8.1554

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