GENERAL INFO

Title: 000067257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1001.58623288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2066 -3.2544 -1.0195 4.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8042 -145.5765 -140.7760 4.5374 -2.1206 -3.4645

JOB |

Energies

Energy Value Units
SCF Done: -1001.58612300 Eh
Zero-point correction 0.464365 Eh
Thermal correction to Energy 0.489408 Eh
Thermal correction to Enthalpy 0.490352 Eh
Thermal correction to Gibbs Free Energy 0.407941 Eh
Sum of electronic and zero-point Energies -1001.121758 Eh
Sum of electronic and thermal Energies -1001.096715 Eh
Sum of electronic and thermal Enthalpies -1001.095771 Eh
Sum of electronic and thermal Free Energies -1001.178182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2557 3.3624 -0.3178 4.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8164 -147.0733 -139.7366 4.7694 2.1911 2.0363

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