GENERAL INFO

Title: 000135431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 O 2
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: -1031.55836245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7825 0.8726 -4.4806 4.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5569 -133.5438 -132.1827 7.2653 9.7611 4.6225

JOB |

Energies

Energy Value Units
SCF Done: -1031.55835010 Eh
Zero-point correction 0.333057 Eh
Thermal correction to Energy 0.353597 Eh
Thermal correction to Enthalpy 0.354541 Eh
Thermal correction to Gibbs Free Energy 0.281442 Eh
Sum of electronic and zero-point Energies -1031.225293 Eh
Sum of electronic and thermal Energies -1031.204754 Eh
Sum of electronic and thermal Enthalpies -1031.203809 Eh
Sum of electronic and thermal Free Energies -1031.276908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3909 -0.3966 4.4004 4.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3323 -130.8005 -134.6838 -9.7834 -7.1203 4.0129

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