GENERAL INFO

Title: 000121911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1107.87816930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2597 -5.2807 0.1083 5.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8162 -149.9901 -147.3279 -17.7932 11.4709 -3.9720

JOB |

Energies

Energy Value Units
SCF Done: -1107.87815369 Eh
Zero-point correction 0.354893 Eh
Thermal correction to Energy 0.378528 Eh
Thermal correction to Enthalpy 0.379472 Eh
Thermal correction to Gibbs Free Energy 0.300483 Eh
Sum of electronic and zero-point Energies -1107.523261 Eh
Sum of electronic and thermal Energies -1107.499626 Eh
Sum of electronic and thermal Enthalpies -1107.498682 Eh
Sum of electronic and thermal Free Energies -1107.577671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1955 -5.2926 -0.2084 5.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0386 -151.1980 -147.7329 18.1880 11.8643 3.6487

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