GENERAL INFO

Title: 000284920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O2
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: -1031.51553313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2333 1.3857 -4.8466 5.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0438 -137.2004 -131.1447 11.5195 -12.9737 0.4928

JOB |

Energies

Energy Value Units
SCF Done: -1031.51550880 Eh
Zero-point correction 0.331758 Eh
Thermal correction to Energy 0.351561 Eh
Thermal correction to Enthalpy 0.352505 Eh
Thermal correction to Gibbs Free Energy 0.279515 Eh
Sum of electronic and zero-point Energies -1031.183751 Eh
Sum of electronic and thermal Energies -1031.163948 Eh
Sum of electronic and thermal Enthalpies -1031.163004 Eh
Sum of electronic and thermal Free Energies -1031.235994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1508 -1.4306 -4.8368 5.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8965 -138.2079 -131.6681 11.1186 12.7937 -1.0545

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