GENERAL INFO

Title: 000298422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H27NO3
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: -1361.75443853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0020 -2.3402 0.4460 3.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6852 -165.7506 -185.6201 -29.2452 6.3588 3.9275

JOB |

Energies

Energy Value Units
SCF Done: -1361.75432124 Eh
Zero-point correction 0.478611 Eh
Thermal correction to Energy 0.506251 Eh
Thermal correction to Enthalpy 0.507195 Eh
Thermal correction to Gibbs Free Energy 0.414575 Eh
Sum of electronic and zero-point Energies -1361.275710 Eh
Sum of electronic and thermal Energies -1361.248071 Eh
Sum of electronic and thermal Enthalpies -1361.247126 Eh
Sum of electronic and thermal Free Energies -1361.339746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1535 2.6571 1.1366 3.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1628 -187.1733 -182.7680 -27.4863 -16.5961 -0.1898

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