GENERAL INFO

Title: 000111047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1071.16601270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7874 -5.3510 0.2091 6.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8222 -121.9748 -140.2573 -5.2218 0.9210 -0.3995

JOB |

Energies

Energy Value Units
SCF Done: -1071.16600698 Eh
Zero-point correction 0.369784 Eh
Thermal correction to Energy 0.392980 Eh
Thermal correction to Enthalpy 0.393925 Eh
Thermal correction to Gibbs Free Energy 0.314060 Eh
Sum of electronic and zero-point Energies -1070.796223 Eh
Sum of electronic and thermal Energies -1070.773027 Eh
Sum of electronic and thermal Enthalpies -1070.772082 Eh
Sum of electronic and thermal Free Energies -1070.851947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0506 5.0908 0.3816 6.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5676 -122.3603 -140.2404 -6.1479 -0.0844 0.6706

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