GENERAL INFO

Title: 000262008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H27NO
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: -1173.44044211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3363 -1.5348 -1.2447 2.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6018 -154.3815 -168.9789 3.6231 6.2168 -1.4974

JOB |

Energies

Energy Value Units
SCF Done: -1173.44043573 Eh
Zero-point correction 0.461961 Eh
Thermal correction to Energy 0.487819 Eh
Thermal correction to Enthalpy 0.488763 Eh
Thermal correction to Gibbs Free Energy 0.404919 Eh
Sum of electronic and zero-point Energies -1172.978474 Eh
Sum of electronic and thermal Energies -1172.952617 Eh
Sum of electronic and thermal Enthalpies -1172.951673 Eh
Sum of electronic and thermal Free Energies -1173.035517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1871 1.6304 -1.2742 2.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1542 -154.0776 -169.0818 2.6023 -6.3636 0.7203

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