GENERAL INFO

Title: 000274302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO
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: -941.527605077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2592 2.6050 -1.5417 3.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1260 -133.4740 -134.8668 7.2476 -1.9178 -4.1770

JOB |

Energies

Energy Value Units
SCF Done: -941.527574025 Eh
Zero-point correction 0.363611 Eh
Thermal correction to Energy 0.382727 Eh
Thermal correction to Enthalpy 0.383672 Eh
Thermal correction to Gibbs Free Energy 0.314325 Eh
Sum of electronic and zero-point Energies -941.163963 Eh
Sum of electronic and thermal Energies -941.144847 Eh
Sum of electronic and thermal Enthalpies -941.143902 Eh
Sum of electronic and thermal Free Energies -941.213249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2727 2.8297 -1.0602 3.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4437 -132.0140 -136.1564 7.9684 0.1563 -3.6521

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