GENERAL INFO

Title: 000220679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133257
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: -974.094406740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5846 -0.5467 2.7052 2.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0305 -114.0584 -141.9521 3.0802 -10.3375 1.3899

JOB |

Energies

Energy Value Units
SCF Done: -974.094407715 Eh
Zero-point correction 0.283989 Eh
Thermal correction to Energy 0.303369 Eh
Thermal correction to Enthalpy 0.304313 Eh
Thermal correction to Gibbs Free Energy 0.231002 Eh
Sum of electronic and zero-point Energies -973.810418 Eh
Sum of electronic and thermal Energies -973.791039 Eh
Sum of electronic and thermal Enthalpies -973.790095 Eh
Sum of electronic and thermal Free Energies -973.863406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6013 0.4056 -2.7262 2.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2022 -113.6220 -142.1560 -2.6303 10.0880 -0.3528

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