GENERAL INFO

Title: 000200199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 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: -1174.63109588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0032 0.3536 0.8361 2.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7571 -164.0378 -172.7212 -3.9235 -4.7329 2.8994

JOB |

Energies

Energy Value Units
SCF Done: -1174.63107763 Eh
Zero-point correction 0.483735 Eh
Thermal correction to Energy 0.510896 Eh
Thermal correction to Enthalpy 0.511840 Eh
Thermal correction to Gibbs Free Energy 0.422643 Eh
Sum of electronic and zero-point Energies -1174.147342 Eh
Sum of electronic and thermal Energies -1174.120181 Eh
Sum of electronic and thermal Enthalpies -1174.119237 Eh
Sum of electronic and thermal Free Energies -1174.208435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9550 0.5392 0.8510 2.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2904 -164.3736 -173.1111 -2.8383 -4.5729 2.0833

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