GENERAL INFO

Title: 000280092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21NO2
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: -1245.05077545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8978 -1.2309 -0.0027 1.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3532 -153.6315 -166.5515 11.0527 0.0034 0.0296

JOB |

Energies

Energy Value Units
SCF Done: -1245.05067985 Eh
Zero-point correction 0.400109 Eh
Thermal correction to Energy 0.423642 Eh
Thermal correction to Enthalpy 0.424586 Eh
Thermal correction to Gibbs Free Energy 0.345628 Eh
Sum of electronic and zero-point Energies -1244.650571 Eh
Sum of electronic and thermal Energies -1244.627038 Eh
Sum of electronic and thermal Enthalpies -1244.626094 Eh
Sum of electronic and thermal Free Energies -1244.705052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7241 1.3384 -0.0022 1.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3064 -156.3746 -166.5485 11.3383 -0.0038 -0.0263

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