GENERAL INFO

Title: 000142974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1035.11377221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0216 4.0527 -0.0005 4.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0395 -127.8007 -145.9147 -0.0122 -10.6024 0.0551

JOB |

Energies

Energy Value Units
SCF Done: -1035.11374858 Eh
Zero-point correction 0.400047 Eh
Thermal correction to Energy 0.422072 Eh
Thermal correction to Enthalpy 0.423016 Eh
Thermal correction to Gibbs Free Energy 0.346108 Eh
Sum of electronic and zero-point Energies -1034.713702 Eh
Sum of electronic and thermal Energies -1034.691677 Eh
Sum of electronic and thermal Enthalpies -1034.690733 Eh
Sum of electronic and thermal Free Energies -1034.767641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -4.0532 -0.0004 4.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8589 -128.7937 -148.0969 0.0027 8.0187 0.0007

Report data Creative Commons License
This HTML file Creative Commons License