GENERAL INFO

Title: 000131205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 27 N 1 O 2
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: -1248.56938176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9302 0.0484 -1.8075 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9513 -163.3329 -168.5303 8.7178 6.6479 -2.6541

JOB |

Energies

Energy Value Units
SCF Done: -1248.56940585 Eh
Zero-point correction 0.468656 Eh
Thermal correction to Energy 0.494751 Eh
Thermal correction to Enthalpy 0.495695 Eh
Thermal correction to Gibbs Free Energy 0.408384 Eh
Sum of electronic and zero-point Energies -1248.100750 Eh
Sum of electronic and thermal Energies -1248.074655 Eh
Sum of electronic and thermal Enthalpies -1248.073711 Eh
Sum of electronic and thermal Free Energies -1248.161022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8650 -0.4533 -1.8545 3.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3811 -166.5191 -169.3110 7.6347 6.9815 -4.0957

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