GENERAL INFO

Title: 000019034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 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: -1097.32854773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8499 1.7886 -0.4552 2.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7233 -158.2471 -148.9016 -0.4662 2.1956 2.1914

JOB |

Energies

Energy Value Units
SCF Done: -1097.32863511 Eh
Zero-point correction 0.451584 Eh
Thermal correction to Energy 0.475611 Eh
Thermal correction to Enthalpy 0.476555 Eh
Thermal correction to Gibbs Free Energy 0.395556 Eh
Sum of electronic and zero-point Energies -1096.877051 Eh
Sum of electronic and thermal Energies -1096.853024 Eh
Sum of electronic and thermal Enthalpies -1096.852080 Eh
Sum of electronic and thermal Free Energies -1096.933079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9070 1.7785 -0.3834 2.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8184 -158.0529 -149.0725 1.4713 1.7163 2.5231

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