GENERAL INFO

Title: 000282666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177757
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: -974.074160015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8680 1.1744 -0.1797 1.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4966 -116.0534 -132.4227 1.9542 0.1315 -2.6096

JOB |

Energies

Energy Value Units
SCF Done: -974.074122316 Eh
Zero-point correction 0.284157 Eh
Thermal correction to Energy 0.303091 Eh
Thermal correction to Enthalpy 0.304035 Eh
Thermal correction to Gibbs Free Energy 0.235025 Eh
Sum of electronic and zero-point Energies -973.789966 Eh
Sum of electronic and thermal Energies -973.771032 Eh
Sum of electronic and thermal Enthalpies -973.770087 Eh
Sum of electronic and thermal Free Energies -973.839097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8754 -1.1830 0.0062 1.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3285 -115.1893 -132.8325 1.7064 0.0063 -0.0194

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