GENERAL INFO

Title: 000232163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO
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: -907.085441374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0399 -2.9798 -1.0814 3.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2943 -145.4346 -128.5097 4.3951 1.7952 -5.6645

JOB |

Energies

Energy Value Units
SCF Done: -907.085507592 Eh
Zero-point correction 0.422248 Eh
Thermal correction to Energy 0.444036 Eh
Thermal correction to Enthalpy 0.444980 Eh
Thermal correction to Gibbs Free Energy 0.371610 Eh
Sum of electronic and zero-point Energies -906.663259 Eh
Sum of electronic and thermal Energies -906.641472 Eh
Sum of electronic and thermal Enthalpies -906.640527 Eh
Sum of electronic and thermal Free Energies -906.713898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3921 -2.7280 1.0210 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3536 -146.2419 -128.4505 -1.3831 0.9990 5.7201

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