GENERAL INFO

Title: 000046277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 O 3
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: -1211.95863245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2436 -0.6411 2.5482 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5821 -156.8294 -167.4511 1.3021 -4.1068 4.8880

JOB |

Energies

Energy Value Units
SCF Done: -1211.95862823 Eh
Zero-point correction 0.495620 Eh
Thermal correction to Energy 0.522362 Eh
Thermal correction to Enthalpy 0.523306 Eh
Thermal correction to Gibbs Free Energy 0.439968 Eh
Sum of electronic and zero-point Energies -1211.463008 Eh
Sum of electronic and thermal Energies -1211.436266 Eh
Sum of electronic and thermal Enthalpies -1211.435322 Eh
Sum of electronic and thermal Free Energies -1211.518660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2361 -0.1704 -2.6301 4.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2545 -155.4205 -169.2819 -2.3051 -4.8263 0.1823

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