GENERAL INFO

Title: 000216126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H31NO2
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: -1174.84842068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1723 0.6130 -1.7441 1.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9274 -164.7369 -163.6307 -2.2055 5.2684 5.3818

JOB |

Energies

Energy Value Units
SCF Done: -1174.84827331 Eh
Zero-point correction 0.499869 Eh
Thermal correction to Energy 0.525838 Eh
Thermal correction to Enthalpy 0.526782 Eh
Thermal correction to Gibbs Free Energy 0.441298 Eh
Sum of electronic and zero-point Energies -1174.348405 Eh
Sum of electronic and thermal Energies -1174.322435 Eh
Sum of electronic and thermal Enthalpies -1174.321491 Eh
Sum of electronic and thermal Free Energies -1174.406976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1807 -0.2426 -1.8309 1.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9474 -160.2101 -167.9565 0.0327 5.5977 3.4750

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