GENERAL INFO

Title: 000289688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30N2O
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: -1153.81936394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6513 -0.8070 -0.1673 3.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4383 -147.9222 -175.2761 -11.2114 -1.7285 5.1155

JOB |

Energies

Energy Value Units
SCF Done: -1153.81934844 Eh
Zero-point correction 0.487767 Eh
Thermal correction to Energy 0.515760 Eh
Thermal correction to Enthalpy 0.516704 Eh
Thermal correction to Gibbs Free Energy 0.426006 Eh
Sum of electronic and zero-point Energies -1153.331582 Eh
Sum of electronic and thermal Energies -1153.303588 Eh
Sum of electronic and thermal Enthalpies -1153.302644 Eh
Sum of electronic and thermal Free Energies -1153.393342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6422 0.8549 0.1282 3.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2088 -148.1416 -175.3650 10.9056 2.1098 4.8461

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