GENERAL INFO

Title: 000278670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO3
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: -974.114531320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2551 -2.3025 -1.3586 3.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2864 -134.2990 -129.8831 -7.9517 -9.9538 0.2178

JOB |

Energies

Energy Value Units
SCF Done: -974.114470911 Eh
Zero-point correction 0.285206 Eh
Thermal correction to Energy 0.304435 Eh
Thermal correction to Enthalpy 0.305379 Eh
Thermal correction to Gibbs Free Energy 0.235423 Eh
Sum of electronic and zero-point Energies -973.829265 Eh
Sum of electronic and thermal Energies -973.810036 Eh
Sum of electronic and thermal Enthalpies -973.809092 Eh
Sum of electronic and thermal Free Energies -973.879048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1606 -1.1588 2.4941 3.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8680 -133.5423 -129.6877 0.2889 -12.8968 2.4386

Report data Creative Commons License
This HTML file Creative Commons License