GENERAL INFO

Title: 000231480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O2
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: -1076.73930019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1278 -2.5497 3.7022 4.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7242 -143.0354 -138.5159 14.7591 -6.1449 0.4443

JOB |

Energies

Energy Value Units
SCF Done: -1076.73932498 Eh
Zero-point correction 0.465827 Eh
Thermal correction to Energy 0.493099 Eh
Thermal correction to Enthalpy 0.494043 Eh
Thermal correction to Gibbs Free Energy 0.405490 Eh
Sum of electronic and zero-point Energies -1076.273498 Eh
Sum of electronic and thermal Energies -1076.246226 Eh
Sum of electronic and thermal Enthalpies -1076.245282 Eh
Sum of electronic and thermal Free Energies -1076.333835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2232 3.0775 3.2714 4.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8699 -138.1872 -140.5225 12.1500 6.5922 -1.6917

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