GENERAL INFO

Title: 000002137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 3
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: -1029.40221888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7684 -2.6352 -1.6154 5.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8477 -127.3210 -131.0506 10.3088 4.7878 -2.6713

JOB |

Energies

Energy Value Units
SCF Done: -1029.40221600 Eh
Zero-point correction 0.301814 Eh
Thermal correction to Energy 0.320946 Eh
Thermal correction to Enthalpy 0.321890 Eh
Thermal correction to Gibbs Free Energy 0.252017 Eh
Sum of electronic and zero-point Energies -1029.100402 Eh
Sum of electronic and thermal Energies -1029.081270 Eh
Sum of electronic and thermal Enthalpies -1029.080326 Eh
Sum of electronic and thermal Free Energies -1029.150199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7165 2.7602 -1.5577 5.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7656 -128.1216 -130.9469 10.7167 -4.4126 2.9425

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