GENERAL INFO

Title: 000262651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33NO4
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: -1174.14863005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7131 0.0955 0.6979 1.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5390 -145.9336 -161.1115 7.1437 -5.7580 -0.4969

JOB |

Energies

Energy Value Units
SCF Done: -1174.14857947 Eh
Zero-point correction 0.503389 Eh
Thermal correction to Energy 0.532669 Eh
Thermal correction to Enthalpy 0.533614 Eh
Thermal correction to Gibbs Free Energy 0.435534 Eh
Sum of electronic and zero-point Energies -1173.645190 Eh
Sum of electronic and thermal Energies -1173.615910 Eh
Sum of electronic and thermal Enthalpies -1173.614966 Eh
Sum of electronic and thermal Free Energies -1173.713045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6075 -0.6839 -0.6165 1.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0618 -140.2512 -160.6858 -7.1320 6.1702 -2.4427

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