GENERAL INFO

Title: 000277801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO3
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: -936.025475057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7082 -0.2206 4.0030 4.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4444 -108.8883 -112.5907 -1.6968 -10.8420 -3.2184

JOB |

Energies

Energy Value Units
SCF Done: -936.025474771 Eh
Zero-point correction 0.277988 Eh
Thermal correction to Energy 0.296827 Eh
Thermal correction to Enthalpy 0.297771 Eh
Thermal correction to Gibbs Free Energy 0.226754 Eh
Sum of electronic and zero-point Energies -935.747487 Eh
Sum of electronic and thermal Energies -935.728648 Eh
Sum of electronic and thermal Enthalpies -935.727704 Eh
Sum of electronic and thermal Free Energies -935.798720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7674 -0.3890 -3.9643 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4767 -108.6531 -113.2211 3.5202 -9.9975 4.7648

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