GENERAL INFO

Title: 000146210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78830
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: -1029.37068232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9671 -2.2366 1.0106 3.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2902 -129.0048 -133.5020 3.3840 -1.4316 1.3669

JOB |

Energies

Energy Value Units
SCF Done: -1029.37068424 Eh
Zero-point correction 0.299479 Eh
Thermal correction to Energy 0.319119 Eh
Thermal correction to Enthalpy 0.320063 Eh
Thermal correction to Gibbs Free Energy 0.248090 Eh
Sum of electronic and zero-point Energies -1029.071205 Eh
Sum of electronic and thermal Energies -1029.051565 Eh
Sum of electronic and thermal Enthalpies -1029.050621 Eh
Sum of electronic and thermal Free Energies -1029.122594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9717 2.2161 -1.0459 3.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9215 -128.9894 -133.5281 -3.3989 1.8741 1.3567

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