GENERAL INFO

Title: 000194065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 1 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: -982.571361316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2933 -0.4587 -0.3778 11.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8031 -118.4259 -125.7713 -6.2892 -8.1498 -4.0092

JOB |

Energies

Energy Value Units
SCF Done: -982.571325906 Eh
Zero-point correction 0.439301 Eh
Thermal correction to Energy 0.462656 Eh
Thermal correction to Enthalpy 0.463600 Eh
Thermal correction to Gibbs Free Energy 0.385226 Eh
Sum of electronic and zero-point Energies -982.132025 Eh
Sum of electronic and thermal Energies -982.108670 Eh
Sum of electronic and thermal Enthalpies -982.107726 Eh
Sum of electronic and thermal Free Energies -982.186100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1534 -0.4699 -0.8241 10.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2878 -117.9353 -127.7457 -3.1980 -5.0890 -3.5424

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