GENERAL INFO

Title: 000295600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186926
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: -974.075654903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6708 0.8816 0.5388 2.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5208 -125.7293 -130.7667 -9.8744 -4.2860 3.7640

JOB |

Energies

Energy Value Units
SCF Done: -974.075696001 Eh
Zero-point correction 0.284321 Eh
Thermal correction to Energy 0.303231 Eh
Thermal correction to Enthalpy 0.304175 Eh
Thermal correction to Gibbs Free Energy 0.235351 Eh
Sum of electronic and zero-point Energies -973.791375 Eh
Sum of electronic and thermal Energies -973.772465 Eh
Sum of electronic and thermal Enthalpies -973.771521 Eh
Sum of electronic and thermal Free Energies -973.840345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6593 1.0600 0.0100 2.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7632 -123.5350 -132.7958 9.8352 0.0146 -0.0385

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