GENERAL INFO

Title: 000094051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 25 N 1 O 2
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: -1399.61554571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5544 -1.6984 -0.8407 2.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3624 -178.1074 -184.6432 -0.9406 -0.7459 -2.4108

JOB |

Energies

Energy Value Units
SCF Done: -1399.61545081 Eh
Zero-point correction 0.466061 Eh
Thermal correction to Energy 0.494618 Eh
Thermal correction to Enthalpy 0.495562 Eh
Thermal correction to Gibbs Free Energy 0.404419 Eh
Sum of electronic and zero-point Energies -1399.149390 Eh
Sum of electronic and thermal Energies -1399.120833 Eh
Sum of electronic and thermal Enthalpies -1399.119889 Eh
Sum of electronic and thermal Free Energies -1399.211032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0664 -1.2516 -0.4155 2.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7548 -180.9974 -183.4797 -3.9158 0.2742 -3.6175

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