GENERAL INFO

Title: 000065823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39863
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: -1174.62314577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2190 2.7390 -2.0535 4.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6085 -169.2567 -168.4806 8.8395 3.8102 1.0684

JOB |

Energies

Energy Value Units
SCF Done: -1174.62308067 Eh
Zero-point correction 0.484940 Eh
Thermal correction to Energy 0.511025 Eh
Thermal correction to Enthalpy 0.511970 Eh
Thermal correction to Gibbs Free Energy 0.425549 Eh
Sum of electronic and zero-point Energies -1174.138140 Eh
Sum of electronic and thermal Energies -1174.112055 Eh
Sum of electronic and thermal Enthalpies -1174.111111 Eh
Sum of electronic and thermal Free Energies -1174.197532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6143 2.8724 1.2496 4.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5989 -167.3073 -167.9210 -7.4294 5.8958 -1.8391

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