GENERAL INFO

Title: 000052284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34064
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: -1031.52918409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6028 0.0000 0.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8100 -121.6167 -136.4675 0.0001 4.4531 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1031.52898598 Eh
Zero-point correction 0.334133 Eh
Thermal correction to Energy 0.352946 Eh
Thermal correction to Enthalpy 0.353890 Eh
Thermal correction to Gibbs Free Energy 0.284104 Eh
Sum of electronic and zero-point Energies -1031.194853 Eh
Sum of electronic and thermal Energies -1031.176040 Eh
Sum of electronic and thermal Enthalpies -1031.175096 Eh
Sum of electronic and thermal Free Energies -1031.244882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6024 0.0000 0.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9518 -121.7409 -137.3262 -0.0001 -3.4138 0.0001

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