GENERAL INFO

Title: 000201705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 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: -1023.60679598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3487 -2.7526 0.1511 2.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9710 -151.2478 -152.9312 -10.2249 3.7406 -5.9409

JOB |

Energies

Energy Value Units
SCF Done: -1023.60678053 Eh
Zero-point correction 0.484281 Eh
Thermal correction to Energy 0.508999 Eh
Thermal correction to Enthalpy 0.509943 Eh
Thermal correction to Gibbs Free Energy 0.428243 Eh
Sum of electronic and zero-point Energies -1023.122500 Eh
Sum of electronic and thermal Energies -1023.097782 Eh
Sum of electronic and thermal Enthalpies -1023.096838 Eh
Sum of electronic and thermal Free Energies -1023.178537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2844 -2.7617 -0.1157 2.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4654 -151.9888 -153.0548 9.9667 3.7481 5.9159

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