GENERAL INFO

Title: 000278264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO3
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: -1247.59098848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5071 -0.0573 0.6270 0.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4408 -172.0403 -159.3341 3.2583 -8.9911 0.6435

JOB |

Energies

Energy Value Units
SCF Done: -1247.59098700 Eh
Zero-point correction 0.458468 Eh
Thermal correction to Energy 0.485494 Eh
Thermal correction to Enthalpy 0.486438 Eh
Thermal correction to Gibbs Free Energy 0.398789 Eh
Sum of electronic and zero-point Energies -1247.132519 Eh
Sum of electronic and thermal Energies -1247.105493 Eh
Sum of electronic and thermal Enthalpies -1247.104549 Eh
Sum of electronic and thermal Free Energies -1247.192198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5077 -0.0642 0.6255 0.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4845 -171.8207 -159.4411 3.8082 -9.0551 0.5444

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