GENERAL INFO

Title: 000060601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 1
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: -957.592013782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4763 0.7260 0.5045 2.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8895 -125.5344 -131.9152 5.0542 0.4904 -6.5162

JOB |

Energies

Energy Value Units
SCF Done: -957.592021016 Eh
Zero-point correction 0.352649 Eh
Thermal correction to Energy 0.371681 Eh
Thermal correction to Enthalpy 0.372626 Eh
Thermal correction to Gibbs Free Energy 0.303640 Eh
Sum of electronic and zero-point Energies -957.239372 Eh
Sum of electronic and thermal Energies -957.220340 Eh
Sum of electronic and thermal Enthalpies -957.219395 Eh
Sum of electronic and thermal Free Energies -957.288381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5624 0.3506 -0.4716 2.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1593 -123.2686 -132.9878 -4.1309 1.7170 5.5031

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